CDMS classic documentation

about

anonymous@undisclosed.example.com (Anonymous) — Tue, 07 Nov 2023 11:45:26 +0000

2019/03/05 16:44		current
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	Information on background literature is desirable !!		Information on background literature is desirable !!

-	As in the JPL catalog, the species are sorted according to their molecular weight in atomic mass units,	+	As in the JPL catalog, the species are sorted according to their molecular weight in atomic mass units, which also constitutes the first three digits of the six digit molecule tag (with leading zeros frequently omitted), the fourth digit is a 5 (to avoid any conflict with the JPL numbering scheme), and the last two digits are used to number entries with the same molecular weight.
-	which also constitutes the first three digits of the six digit	+
-	molecule tag (with leading zeros frequently omitted), the fourth digit is a	+
-	5 (to avoid any conflict with the JPL numbering scheme), and the last two digits are used to number entries	+
-	with the same molecular weight.	+
-		+
-	> C. P. Endres, S. Schlemmer, P. Schilke, J. Stutzki, and H. S. P. Müller, The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC [[http://dx.doi.org/10.1016/j.jms.2016.03.005\|J. Mol. Spectrosc. 327, 95–104 (2016)]]	+
-		+
-	> H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, [[http://dx.doi.org/10.1016/j.molstruc.2005.01.027\|J. Mol. Struct. 742, 215–227 (2005)]]	+
-		+
-	> H. S. P. Müller, S. Thorwirth, D. A. Roth, and G. Winnewisser, [[http://www.edpsciences.org/articles/aa/pdf/2001/18/aadb051.pdf\|Astronomy and Astrophysics 370, L49–L52 (2001)]]	+

		+	<alert type="info">
		+	* C. P. Endres, S. Schlemmer, P. Schilke, J. Stutzki, and H. S. P. Müller, The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC [[https://doi.org/10.1016/j.jms.2016.03.005\|J. Mol. Spectrosc. 327, 95–104 (2016)]]
		+	* H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, [[https://doi.org/10.1016/j.molstruc.2005.01.027\|J. Mol. Struct. 742, 215–227 (2005)]]
		+	* H. S. P. Müller, S. Thorwirth, D. A. Roth, and G. Winnewisser, [[https://doi.org/10.1051/0004-6361:20010367\|Astronomy and Astrophysics 370, L49–L52 (2001)]]
		+	</alert>
	----		----

aggregate

anonymous@undisclosed.example.com (Anonymous) — Fri, 04 Oct 2019 16:25:17 +0000

2019/10/01 21:27		current
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	===== On the Coding of the Aggregate Spin Number =====		===== On the Coding of the Aggregate Spin Number =====
		+	back to [[general#format_of_quantum_numbers\|Documentaion for SPFIT and SPCAT]]

	The aggregate spin number is used in the SPFIT and SPCAT programs whenver more than six quantum numbers are needed to descibe a state – even if some of the quantum numbers are redundant. It can be decoded using information provided in the .fit file or the .out file after the list of parameters in both cases. The NH<sub>2</sub> example is used, in which //S// = 1/2, //I//<sub>N</sub> = 1, and //I//<sub>H</sub> = 1/2 for both H nuclei and N + S = J; J + I<sub>N</sub> = F<sub>1</sub>; I<sub>H1</sub> + I<sub>H2</sub> = I<sub>tot</sub>; and F<sub>1</sub> + I<sub>tot</sub> = F.		The aggregate spin number is used in the SPFIT and SPCAT programs whenver more than six quantum numbers are needed to descibe a state – even if some of the quantum numbers are redundant. It can be decoded using information provided in the .fit file or the .out file after the list of parameters in both cases. The NH<sub>2</sub> example is used, in which //S// = 1/2, //I//<sub>N</sub> = 1, and //I//<sub>H</sub> = 1/2 for both H nuclei and N + S = J; J + I<sub>N</sub> = F<sub>1</sub>; I<sub>H1</sub> + I<sub>H2</sub> = I<sub>tot</sub>; and F<sub>1</sub> + I<sub>tot</sub> = F.
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	//N// = 5, //N// = 5.5, //F//<sub>1</sub> = 6.5, //I//<sub>tot</sub> = 0.0, and //F// = 6.5.\\		//N// = 5, //N// = 5.5, //F//<sub>1</sub> = 6.5, //I//<sub>tot</sub> = 0.0, and //F// = 6.5.\\
	//N// = 6, //N// = 6.5, //F//<sub>1</sub> = 7.5, //I//<sub>tot</sub> = 0.0, and //F// = 7.5.		//N// = 6, //N// = 6.5, //F//<sub>1</sub> = 7.5, //I//<sub>tot</sub> = 0.0, and //F// = 7.5.
		+
		+	back to [[general#format_of_quantum_numbers\|Documentaion for SPFIT and SPCAT]]

2026/03/03 09:38	current
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	===== Molecules in Space =====		===== Molecules in Space =====

	+	* Jun. 2025: added propenethial with documentation.
	+	* May 2025: added cyanocoronene with documentation; updated 1-cyano-1,3-butadiene documentation.
	+	* Apr. 2025: added cyclopropenethione with documentation.
	+	* Feb. 2025: added dimethyl sulfide and 2- and 4-cyanopyrene; updated CH<sub>3</sub>SH documentation.
	+	* Jan. 2025: added 1-cyanopropargyl and thioacetaldehyde with documentations.
	* Nov. 2024: added MgS, NaS, and 1-cyanopyrene with documentations.		* Nov. 2024: added MgS, NaS, and 1-cyanopyrene with documentations.
	* Oct. 2024: added 1- and 5-C<sub>12</sub>H<sub>7</sub>CN with documentation.		* Oct. 2024: added 1- and 5-C<sub>12</sub>H<sub>7</sub>CN with documentation.
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	===== Cologne Spectroscopy Data =====		===== Cologne Spectroscopy Data =====

	+	* July 2024: added CH<sub>3</sub>OD and CH<sub>3</sub><sup>17</sup>OH files.
	+	* June 2024: added C<sub>2</sub>H<sub>5</sub>CP files.
	+	* Jan. 2024: isobutene files are complete.
	* Sep. 2023: added new H<sub>2</sub>CS files with H<sub>2</sub>C<sub>2</sub>S.		* Sep. 2023: added new H<sub>2</sub>CS files with H<sub>2</sub>C<sub>2</sub>S.
	* Jun. 2023: added CCl<sup>+</sup> files.		* Jun. 2023: added CCl<sup>+</sup> files.

catalog

anonymous@undisclosed.example.com (Anonymous) — Tue, 07 Nov 2023 11:38:58 +0000

2020/03/10 10:42		current
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	* C. P. Endres, S. Schlemmer, P. Schilke, J. Stutzki, and H. S. P. Müller, The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC [[https://doi.org/10.1016/j.jms.2016.03.005\|J. Mol. Spectrosc. 327, 95–104 (2016)]]		* C. P. Endres, S. Schlemmer, P. Schilke, J. Stutzki, and H. S. P. Müller, The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC [[https://doi.org/10.1016/j.jms.2016.03.005\|J. Mol. Spectrosc. 327, 95–104 (2016)]]
	* H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy, CDMS: a Useful Tool for Astronomers and Spectroscopists; [[https://doi.org/10.1016/j.molstruc.2005.01.027\|J. Mol. Struct. 742, 215–227 (2005)]]		* H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy, CDMS: a Useful Tool for Astronomers and Spectroscopists; [[https://doi.org/10.1016/j.molstruc.2005.01.027\|J. Mol. Struct. 742, 215–227 (2005)]]
-	* H. S. P. Müller, S. Thorwirth, D. A. Roth, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy; [[http://www.edpsciences.org/articles/aa/pdf/2001/18/aadb051.pdf\|Astron. Astrophys. 370, L49–L52 (2001)]]	+	* H. S. P. Müller, S. Thorwirth, D. A. Roth, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy; [[https://doi.org/10.1051/0004-6361:20010367\|Astron. Astrophys. 370, L49–L52 (2001)]]
	</alert>		</alert>

	[[https://cdms.astro.uni-koeln.de/classic/feed.php\|RSS feed]]		[[https://cdms.astro.uni-koeln.de/classic/feed.php\|RSS feed]]
		+

coding

anonymous@undisclosed.example.com (Anonymous) — Tue, 01 Mar 2022 18:39:55 +0000

2019/02/10 10:13		current
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	====== On the Coding of the Parameters ======		====== On the Coding of the Parameters ======
-

	Well, the coding of the parameters in Herb Pickett's programs is an interesting issue. Herb has come up with a		Well, the coding of the parameters in Herb Pickett's programs is an interesting issue. Herb has come up with a
	rather logical solution. However, the logic might seem a tad tricky for someone beginning to use Herb's programs.		rather logical solution. However, the logic might seem a tad tricky for someone beginning to use Herb's programs.
-	Herb has some[[general\| general remarks]] on the coding of the parameters and [[general#some_examples\|some simple examples]] in	+	Herb has some[[general\| general remarks]] on the coding of the parameters and [[general#simple_examples\|some simple examples]] in
	his documentation. Further information is availabale in the name files for some specific spectroscopy problems.		his documentation. Further information is availabale in the name files for some specific spectroscopy problems.
	[[https://cdms.astro.uni-koeln.de/classic/predictions/pickett/spins.nam\|spins.nam]] and		[[https://cdms.astro.uni-koeln.de/classic/predictions/pickett/spins.nam\|spins.nam]] and

cologne_data

anonymous@undisclosed.example.com (Anonymous) — Mon, 26 Jan 2026 12:40:25 +0000

2025/07/31 14:41		current
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	\|C<sub>3</sub>H<sub>8</sub>O<sub>2</sub>, CH<sub>3</sub>CHOHCH<sub>2</sub>OH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/1,2-Propandiol/\|1,2-Propanediol]] \|		\|C<sub>3</sub>H<sub>8</sub>O<sub>2</sub>, CH<sub>3</sub>CHOHCH<sub>2</sub>OH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/1,2-Propandiol/\|1,2-Propanediol]] \|
	\|C<sub>4</sub>H<sub>4</sub>, H<sub>2</sub>CC(H)CCH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/C4H4/\|Butenyne]], vinylacetylene \|		\|C<sub>4</sub>H<sub>4</sub>, H<sub>2</sub>CC(H)CCH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/C4H4/\|Butenyne]], vinylacetylene \|
		+	\|C<sub>4</sub>H<sub>6</sub>, CH<sub>3</sub>C(H)CCH<sub>2</sub> \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/Methylallene/\|Methylallene]], 1,2-butadiene \|
	\|C<sub>4</sub>H<sub>7</sub>N, CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>CN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/n-PrCN/\|normal-Propyl cyanide]] \|		\|C<sub>4</sub>H<sub>7</sub>N, CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>CN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/n-PrCN/\|normal-Propyl cyanide]] \|
	\|C<sub>4</sub>H<sub>7</sub>N, (CH<sub>3</sub>)<sub>2</sub>CHCN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/i-PrCN/\|iso-Propyl cyanide]] \|		\|C<sub>4</sub>H<sub>7</sub>N, (CH<sub>3</sub>)<sub>2</sub>CHCN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/i-PrCN/\|iso-Propyl cyanide]] \|

contact

anonymous@undisclosed.example.com (Anonymous) — Fri, 04 Oct 2019 15:37:53 +0000

2019/10/04 17:36		current
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	<alert type="info">		<alert type="info">
-	Dr. Holger S. P. Müller hspm(At)ph1(Dot)uni-koeln(Dot)de	+	Dr. Holger S. P. Müller hspm(At)ph1(Dot)uni-koeln(Dot)de
-	Dr. Christian P. Endres endres(At)ph1(Dot)uni-koeln(Dot)de	+	Dr. Christian P. Endres endres(At)ph1(Dot)uni-koeln(Dot)de
-	Prof. Dr. Jürgen Stutzki stutzki(At)ph1(Dot)uni-koeln(Dot)de	+	Prof. Dr. Jürgen Stutzki stutzki(At)ph1(Dot)uni-koeln(Dot)de
-	Prof. Dr. Stephan Schlemmer schlemmer(At)ph1(Dot)uni-koeln(Dot)de	+	Prof. Dr. Stephan Schlemmer schlemmer(At)ph1(Dot)uni-koeln(Dot)de
	</alert>		</alert>

general

anonymous@undisclosed.example.com (Anonymous) — Tue, 28 Oct 2025 11:08:43 +0000

2023/11/07 12:40		current
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-	====== Documentaion for SPFIT and SPCAT ======	+	====== Documentation for SPFIT and SPCAT ======


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	\|1200400vv'\|–d/2 \|		\|1200400vv'\|–d/2 \|
	\|2200100vv'\|1.5eQq<sub>1</sub> \|		\|2200100vv'\|1.5eQq<sub>1</sub> \|
-	\|2200400vv'\|–eQq<sub>2</sub>/4 \|	+	\|2200400vv'\| eQq<sub>2</sub>/4 \|
	\|1100100vv'\|4 l S (2S–1) \|		\|1100100vv'\|4 l S (2S–1) \|

links

anonymous@undisclosed.example.com (Anonymous) — Sat, 09 Feb 2019 21:55:19 +0000

2026/04/16 07:11	current
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	+	====== Weblinks ======

	+	Home page of the [[https://www.astro.uni-koeln.de\|I. Physikalisches Institut der Universität zu Köln]]
	+
	+	The [[https://astro.uni-koeln.de/schlemmer.html\|laboratory spectroscopy]] page
	+
	+	Some spectroscopy groups and persons:
	+
	+	* Universität Kassel, Germany; Thomas Giesen.
	+	* Polska Akademia Nauk (Polish Academy of Sciences); Zbigniew Kisiel's [[http://info.ifpan.edu.pl/~kisiel/prospe.htm\|Programs for ROtational SPEctroscopy, PROSPE]].
	+	* The [[http://www.sci.u-toyama.ac.jp/phys/4ken/atlas/\|Toyama Microwave Atlas]] for spectroscopists and astronomers by Kaori Kobayashi et al.
	+	* University of Alberta, Edmonton, AB, Canada; Wolfgang Jäger.
	+	* [[https://www.cfa.harvard.edu/amp/mccarthygroup/\|Spectroscopy Group]], Harvard University; Mike McCarthy, Pat Thaddeus et al.
	+	* Shizuoka University, Japan; Toshiaki Okabayashi's Home Page for Microwavers.
	+	* University of Alberta, Edmonton, AB, Canada; Yunjie Xu.
	+
	+	[[http://www.vamdc.org\|The Virtual Atomic and Molecular Data Centre (VAMDC)]]
	+
	+	The [[https://spec.jpl.nasa.gov\|JPL millimeter and submillimeter spectroscopy]] page
	+
	+	* [[http://spec.jpl.nasa.gov/ftp/pub/catalog/catdir.html\|The JPL catalog]]
	+	* The JPL catalog [[https://spec.jpl.nasa.gov/ftp/pub/catalog/catform.html\|search form]]
	+
	+	NIST Physical Reference Data.
	+
	+	The NIST recommended rest frequencies [[https://physics.nist.gov/cgi-bin/micro/table5/start.pl\|search form]]
	+
	+	The [[https://www.cfa.harvard.edu/HITRAN/\|HITRAN]] database.
	+
	+	The GEISA database.
	+
	+	The [[http://www.exomol.com\|ExoMol]] database.
	+
	+	Dave Woon's [[http://www.astrochymist.org\|Astrochymist]] web page.
	+
	+	Astrophysics Data System abstract and article service [[http://cdsads.u-strasbg.fr/abstract_service.html\|at CDS]] or [[https://ui.adsabs.harvard.edu\|at ESO]].
	+
	+	PSIgate Physical Sciences Information Gateway.

molecules

anonymous@undisclosed.example.com (Anonymous) — Wed, 08 Apr 2026 08:53:54 +0000

2026/04/08 10:49		current
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	\| [[molecules:ism:NS\|NS]] \| HNO \| [[molecules:ism:HCNH-plus\|HCNH]]<sup>+</sup> \| [[molecules:ism:C4Si\|SiC]]<sub>4</sub> \| [[molecules:ism:c5n\|C]]<sub>5</sub>N \| [[molecules:ism:HC_nO\|HC]]<sub>5</sub>O \| [[molecules:ism:Ethanimin\|CH]]<sub>3</sub>CHNH \| [[molecules:ism:N-MeFo\|CH]]<sub>3</sub>NHCHO \| [[molecules:ism:HC7NH-plus\|HC]]<sub>7</sub>NH<sup>+</sup> \| [[molecules:ism:2-HPa\|CH]]<sub>3</sub>CH(OH)CHO (2026) \| \| [[molecules:ism:ECP\|c-C]]<sub>5</sub>H<sub>4</sub>CCH<sub>2</sub> \|		\| [[molecules:ism:NS\|NS]] \| HNO \| [[molecules:ism:HCNH-plus\|HCNH]]<sup>+</sup> \| [[molecules:ism:C4Si\|SiC]]<sub>4</sub> \| [[molecules:ism:c5n\|C]]<sub>5</sub>N \| [[molecules:ism:HC_nO\|HC]]<sub>5</sub>O \| [[molecules:ism:Ethanimin\|CH]]<sub>3</sub>CHNH \| [[molecules:ism:N-MeFo\|CH]]<sub>3</sub>NHCHO \| [[molecules:ism:HC7NH-plus\|HC]]<sub>7</sub>NH<sup>+</sup> \| [[molecules:ism:2-HPa\|CH]]<sub>3</sub>CH(OH)CHO (2026) \| \| [[molecules:ism:ECP\|c-C]]<sub>5</sub>H<sub>4</sub>CCH<sub>2</sub> \|
	\| C<sub>2</sub>%%*%% \| [[molecules:ism:HCS-plus\|HCS]]<sup>+</sup> \| [[molecules:ism:H3O-plus\|H]]<sub>3</sub>O<sup>+</sup> \| [[molecules:ism:l-C3H2\|l-C]]<sub>3</sub>H<sub>2</sub> \| [[molecules:ism:HC2nH#HC4_6H\|l-HC]]<sub>4</sub>H \|[[molecules:ism:HAN\|HOCH]]<sub>2</sub>CN \| [[molecules:ism:MeSiH3\|CH]]<sub>3</sub>SiH<sub>3</sub> \| [[molecules:ism:HC_nO\|HC]]<sub>7</sub>O \| [[molecules:ism:C3H5CN\|E-CH]]<sub>3</sub>CHCHCN \| [[molecules:ism:MeOEa\|CH]]<sub>3</sub>OCH<sub>2</sub>CHO (2026) \| \| [[molecules:ism:Cyanoinden\|2-C]]<sub>9</sub>H<sub>7</sub>CN \|		\| C<sub>2</sub>%%*%% \| [[molecules:ism:HCS-plus\|HCS]]<sup>+</sup> \| [[molecules:ism:H3O-plus\|H]]<sub>3</sub>O<sup>+</sup> \| [[molecules:ism:l-C3H2\|l-C]]<sub>3</sub>H<sub>2</sub> \| [[molecules:ism:HC2nH#HC4_6H\|l-HC]]<sub>4</sub>H \|[[molecules:ism:HAN\|HOCH]]<sub>2</sub>CN \| [[molecules:ism:MeSiH3\|CH]]<sub>3</sub>SiH<sub>3</sub> \| [[molecules:ism:HC_nO\|HC]]<sub>7</sub>O \| [[molecules:ism:C3H5CN\|E-CH]]<sub>3</sub>CHCHCN \| [[molecules:ism:MeOEa\|CH]]<sub>3</sub>OCH<sub>2</sub>CHO (2026) \| \| [[molecules:ism:Cyanoinden\|2-C]]<sub>9</sub>H<sub>7</sub>CN \|
-	\| NO \| HOC<sup>+</sup> \| [[molecules:ism:C2_3S\|C]]<sub>3</sub>S \| CH<sub>4</sub>* \| [[molecules:ism:HCCN_etc\|l-HC]]<sub>4</sub>N \| [[molecules:ism:Iminopropin\|HCCCHNH]] \| [[molecules:ism:Harnstoff\|H]]<sub>2</sub>NC(O)NH<sub>2</sub> \| [[molecules:ism:C5H3N-Isomere\|HCCCHCHCN]] \| [[molecules:ism:C3H5CN\|Z-CH]]<sub>3</sub>CHCHCN \| \| \| [[molecules:ism:PhCCH\|C]]<sub>6</sub>H<sub>5</sub>CCH \|	+	\| NO \| HOC<sup>+</sup> \| [[molecules:ism:C2_3S\|C]]<sub>3</sub>S \| CH<sub>4</sub>* \| [[molecules:ism:HCCN_etc\|l-HC]]<sub>4</sub>N \| [[molecules:ism:Iminopropin\|HCCCHNH]] \| [[molecules:ism:Harnstoff\|H]]<sub>2</sub>NC(O)NH<sub>2</sub> \| [[molecules:ism:C5H3N-Isomere\|HCCCHCHCN]] \| [[molecules:ism:C3H5CN\|Z-CH]]<sub>3</sub>CHCHCN \| [[molecules:ism:c-C6H6S\|2,5-c-C]]<sub>6</sub>H<sub>6</sub>S (2026) \| \| [[molecules:ism:PhCCH\|C]]<sub>6</sub>H<sub>5</sub>CCH \|
	\| [[molecules:ism:HCl\|HCl]] \| [[molecules:ism:SiC2\|c-SiC]]<sub>2</sub> \| [[molecules:ism:c-C3H\|c-C]]<sub>3</sub>H \| [[molecules:ism:HCCNC\|HCCNC]] \| [[molecules:ism:Cyclopropenon\|c-H]]<sub>2</sub>C<sub>3</sub>O \| [[molecules:ism:HC4NC\|HC]]<sub>4</sub>NC \| [[molecules:ism:3B\|HCCCH]]<sub>2</sub>CN \| [[molecules:ism:C5H3N-Isomere\|H]]<sub>2</sub>CCHC<sub>3</sub>N \| [[molecules:ism:C3H5CN\|CH]]<sub>3</sub>C(CN)CH<sub>2</sub> \| \| \| [[molecules:ism:Methoxyethanol\|CH]]<sub>3</sub>OCH<sub>2</sub>CH<sub>2</sub>OH (2024) \|		\| [[molecules:ism:HCl\|HCl]] \| [[molecules:ism:SiC2\|c-SiC]]<sub>2</sub> \| [[molecules:ism:c-C3H\|c-C]]<sub>3</sub>H \| [[molecules:ism:HCCNC\|HCCNC]] \| [[molecules:ism:Cyclopropenon\|c-H]]<sub>2</sub>C<sub>3</sub>O \| [[molecules:ism:HC4NC\|HC]]<sub>4</sub>NC \| [[molecules:ism:3B\|HCCCH]]<sub>2</sub>CN \| [[molecules:ism:C5H3N-Isomere\|H]]<sub>2</sub>CCHC<sub>3</sub>N \| [[molecules:ism:C3H5CN\|CH]]<sub>3</sub>C(CN)CH<sub>2</sub> \| \| \| [[molecules:ism:Methoxyethanol\|CH]]<sub>3</sub>OCH<sub>2</sub>CH<sub>2</sub>OH (2024) \|
	\| NaCl \| [[molecules:ism:C2_3S\|C]]<sub>2</sub>S \| [[molecules:ism:HCCN_etc\|HCCN]] \| [[molecules:ism:HNC3\|HNC]]<sub>3</sub> \| [[molecules:ism:Ethenimin\|H]]<sub>2</sub>CCNH \| [[molecules:ism:Ethynylcyclopropenylidene\|c-C]]<sub>3</sub>HCCH \| [[molecules:ism:Butadiynyliminomethylium\|HC]]<sub>5</sub>NH<sup>+</sup> \| [[molecules:ism:C5H4\|H]]<sub>2</sub>CCCHCCH \| [[molecules:ism:C3H5CN\|CH]]<sub>2</sub>CHCH<sub>2</sub>CN \| \| \| [[molecules:ism:Cyanoacenaphtalin\|1-C]]<sub>12</sub>H<sub>7</sub>CN (2024) \|		\| NaCl \| [[molecules:ism:C2_3S\|C]]<sub>2</sub>S \| [[molecules:ism:HCCN_etc\|HCCN]] \| [[molecules:ism:HNC3\|HNC]]<sub>3</sub> \| [[molecules:ism:Ethenimin\|H]]<sub>2</sub>CCNH \| [[molecules:ism:Ethynylcyclopropenylidene\|c-C]]<sub>3</sub>HCCH \| [[molecules:ism:Butadiynyliminomethylium\|HC]]<sub>5</sub>NH<sup>+</sup> \| [[molecules:ism:C5H4\|H]]<sub>2</sub>CCCHCCH \| [[molecules:ism:C3H5CN\|CH]]<sub>2</sub>CHCH<sub>2</sub>CN \| \| \| [[molecules:ism:Cyanoacenaphtalin\|1-C]]<sub>12</sub>H<sub>7</sub>CN (2024) \|

new

anonymous@undisclosed.example.com (Anonymous) — Wed, 15 Apr 2026 12:22:14 +0000

2026/04/13 12:56		current
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	[[archive#less_recent_catalog_entries\|Earlier Catalog Entries]]		[[archive#less_recent_catalog_entries\|Earlier Catalog Entries]]

-	* Apr. 2026: 2,5-//c//-C<sub>6</sub>H<sub>6</sub>S, 2,4-//c//-C<sub>6</sub>H<sub>6</sub>S; C<sub>3</sub>H<sub>3</sub>CHO.	+	* Apr. 2026: 2,5-//c//-C<sub>6</sub>H<sub>6</sub>S, 2,4-//c//-C<sub>6</sub>H<sub>6</sub>S; C<sub>3</sub>H<sub>3</sub>CHO; 2-azabutadiene; 1-azetine.
	* Mar. 2026: 1H-cyclopent[cd]indene; <sup>13</sup>CH<sub>2</sub>DCN; CH<sub>2</sub>D<sup>13</sup>CN; CH<sub>2</sub>DC<sup>15</sup>N; <sup>13</sup>CH<sub>3</sub>CN, //v// = 0; CH<sub>3</sub><sup>13</sup>CN, //v// = 0; <sup>13</sup>CH<sub>3</sub>CN, //v//<sub>8</sub> = 1; CH<sub>3</sub><sup>13</sup>CN, //v//<sub>8</sub> = 1; <sup>13</sup>CH<sub>3</sub>CN, //v//<sub>8</sub> = 2; CH<sub>3</sub><sup>13</sup>CN, //v//<sub>8</sub> = 2.		* Mar. 2026: 1H-cyclopent[cd]indene; <sup>13</sup>CH<sub>2</sub>DCN; CH<sub>2</sub>D<sup>13</sup>CN; CH<sub>2</sub>DC<sup>15</sup>N; <sup>13</sup>CH<sub>3</sub>CN, //v// = 0; CH<sub>3</sub><sup>13</sup>CN, //v// = 0; <sup>13</sup>CH<sub>3</sub>CN, //v//<sub>8</sub> = 1; CH<sub>3</sub><sup>13</sup>CN, //v//<sub>8</sub> = 1; <sup>13</sup>CH<sub>3</sub>CN, //v//<sub>8</sub> = 2; CH<sub>3</sub><sup>13</sup>CN, //v//<sub>8</sub> = 2.
	* Feb. 2026: HeH<sup>+</sup>; mercaptoethanol.		* Feb. 2026: HeH<sup>+</sup>; mercaptoethanol.

pickett

anonymous@undisclosed.example.com (Anonymous) — Thu, 11 Jul 2024 11:20:09 +0000

2019/02/27 16:53		current
Line 20:		Line 20:
	* [[coding\|Coding]]		* [[coding\|Coding]]
	* [[general\|General]]		* [[general\|General]]
		+	* [[spcat-considerations\|Some considerations for using SPCAT]]
		+
		+

spcat-considerations

anonymous@undisclosed.example.com (Anonymous) — Mon, 15 Jul 2024 12:45:39 +0000

2024/07/12 15:55		current
Line 120:		Line 120:
	==== Considerations for the intensity cutoffs ====		==== Considerations for the intensity cutoffs ====

-	\\	+	It is very important to choose a reasonable temperature first. If you have more than one,
		+	it is useful to determine the intensity cutoffs separately for each case, unless
		+	the temperatures differ only marginally.
		+	STR0 should be chosen low enough that at least the //J// = 1 − 0 transitions show up in the catalog file.
		+	In the case of molecules in cold environments or if your experimental rotatational temperature is low
		+	and //K<sub>a</sub>// = 1 is characterized well, STR0 may be chosen even lower such that at least
		+	the //J// = 1 − 1 transitions show up in the catalog file.
		+	STR1 should be chosen high enough that not too many transitions with large uncertainties occur
		+	in the catalog file, unless you do want this.
		+	Please note: If the line list is relatively small with respect to the parameter set,
		+	it may be useful to calculate to a value FEND that is much smaller than the one to
		+	calculate the partition function properly. You can have multiple option lines in your
		+	intensity file after the dipole moments lines and after one blank line.
		+	Just exchange the desired line with the one that is currently in row 2.
		+	Please note also that you may have to balance STR0 and STR1 to obtain
		+	a recent catalog output, in particular in cases, in which the two values differ very much.
		+	In rarer cases, it may be useful to have STR1 < STR0, mainly if you want to
		+	have frequencies well beyond the Boltzmann peak at the desired frequency.
		+	In most cases, you will find that it is useful to have STR0 < STR1.
		+	\\

2020/03/10 10:42		current
Line 21:		Line 21:
	* C. P. Endres, S. Schlemmer, P. Schilke, J. Stutzki, and H. S. P. Müller, The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC [[https://doi.org/10.1016/j.jms.2016.03.005\|J. Mol. Spectrosc. 327, 95–104 (2016)]]		* C. P. Endres, S. Schlemmer, P. Schilke, J. Stutzki, and H. S. P. Müller, The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC [[https://doi.org/10.1016/j.jms.2016.03.005\|J. Mol. Spectrosc. 327, 95–104 (2016)]]
	* H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy, CDMS: a Useful Tool for Astronomers and Spectroscopists; [[https://doi.org/10.1016/j.molstruc.2005.01.027\|J. Mol. Struct. 742, 215–227 (2005)]]		* H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy, CDMS: a Useful Tool for Astronomers and Spectroscopists; [[https://doi.org/10.1016/j.molstruc.2005.01.027\|J. Mol. Struct. 742, 215–227 (2005)]]
-	* H. S. P. Müller, S. Thorwirth, D. A. Roth, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy; [[http://www.edpsciences.org/articles/aa/pdf/2001/18/aadb051.pdf\|Astron. Astrophys. 370, L49–L52 (2001)]]	+	* H. S. P. Müller, S. Thorwirth, D. A. Roth, and G. Winnewisser, The Cologne Database for Molecular Spectroscopy; [[https://doi.org/10.1051/0004-6361:20010367\|Astron. Astrophys. 370, L49–L52 (2001)]]
	</alert>		</alert>

	[[https://cdms.astro.uni-koeln.de/classic/feed.php\|RSS feed]]		[[https://cdms.astro.uni-koeln.de/classic/feed.php\|RSS feed]]
		+

2025/07/31 14:41		current
Line 47:		Line 47:
	\|C<sub>3</sub>H<sub>8</sub>O<sub>2</sub>, CH<sub>3</sub>CHOHCH<sub>2</sub>OH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/1,2-Propandiol/\|1,2-Propanediol]] \|		\|C<sub>3</sub>H<sub>8</sub>O<sub>2</sub>, CH<sub>3</sub>CHOHCH<sub>2</sub>OH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/1,2-Propandiol/\|1,2-Propanediol]] \|
	\|C<sub>4</sub>H<sub>4</sub>, H<sub>2</sub>CC(H)CCH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/C4H4/\|Butenyne]], vinylacetylene \|		\|C<sub>4</sub>H<sub>4</sub>, H<sub>2</sub>CC(H)CCH \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/C4H4/\|Butenyne]], vinylacetylene \|
		+	\|C<sub>4</sub>H<sub>6</sub>, CH<sub>3</sub>C(H)CCH<sub>2</sub> \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/Methylallene/\|Methylallene]], 1,2-butadiene \|
	\|C<sub>4</sub>H<sub>7</sub>N, CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>CN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/n-PrCN/\|normal-Propyl cyanide]] \|		\|C<sub>4</sub>H<sub>7</sub>N, CH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>CN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/n-PrCN/\|normal-Propyl cyanide]] \|
	\|C<sub>4</sub>H<sub>7</sub>N, (CH<sub>3</sub>)<sub>2</sub>CHCN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/i-PrCN/\|iso-Propyl cyanide]] \|		\|C<sub>4</sub>H<sub>7</sub>N, (CH<sub>3</sub>)<sub>2</sub>CHCN \| [[https://cdms.astro.uni-koeln.de/classic/predictions/daten/i-PrCN/\|iso-Propyl cyanide]] \|

2026/04/16 07:11	current
Line 1:	Line 1:
	+	====== Weblinks ======

	+	Home page of the [[https://www.astro.uni-koeln.de\|I. Physikalisches Institut der Universität zu Köln]]
	+
	+	The [[https://astro.uni-koeln.de/schlemmer.html\|laboratory spectroscopy]] page
	+
	+	Some spectroscopy groups and persons:
	+
	+	* Universität Kassel, Germany; Thomas Giesen.
	+	* Polska Akademia Nauk (Polish Academy of Sciences); Zbigniew Kisiel's [[http://info.ifpan.edu.pl/~kisiel/prospe.htm\|Programs for ROtational SPEctroscopy, PROSPE]].
	+	* The [[http://www.sci.u-toyama.ac.jp/phys/4ken/atlas/\|Toyama Microwave Atlas]] for spectroscopists and astronomers by Kaori Kobayashi et al.
	+	* University of Alberta, Edmonton, AB, Canada; Wolfgang Jäger.
	+	* [[https://www.cfa.harvard.edu/amp/mccarthygroup/\|Spectroscopy Group]], Harvard University; Mike McCarthy, Pat Thaddeus et al.
	+	* Shizuoka University, Japan; Toshiaki Okabayashi's Home Page for Microwavers.
	+	* University of Alberta, Edmonton, AB, Canada; Yunjie Xu.
	+
	+	[[http://www.vamdc.org\|The Virtual Atomic and Molecular Data Centre (VAMDC)]]
	+
	+	The [[https://spec.jpl.nasa.gov\|JPL millimeter and submillimeter spectroscopy]] page
	+
	+	* [[http://spec.jpl.nasa.gov/ftp/pub/catalog/catdir.html\|The JPL catalog]]
	+	* The JPL catalog [[https://spec.jpl.nasa.gov/ftp/pub/catalog/catform.html\|search form]]
	+
	+	NIST Physical Reference Data.
	+
	+	The NIST recommended rest frequencies [[https://physics.nist.gov/cgi-bin/micro/table5/start.pl\|search form]]
	+
	+	The [[https://www.cfa.harvard.edu/HITRAN/\|HITRAN]] database.
	+
	+	The GEISA database.
	+
	+	The [[http://www.exomol.com\|ExoMol]] database.
	+
	+	Dave Woon's [[http://www.astrochymist.org\|Astrochymist]] web page.
	+
	+	Astrophysics Data System abstract and article service [[http://cdsads.u-strasbg.fr/abstract_service.html\|at CDS]] or [[https://ui.adsabs.harvard.edu\|at ESO]].
	+
	+	PSIgate Physical Sciences Information Gateway.

2026/04/08 10:49		current
Line 34:		Line 34:
	\| [[molecules:ism:NS\|NS]] \| HNO \| [[molecules:ism:HCNH-plus\|HCNH]]<sup>+</sup> \| [[molecules:ism:C4Si\|SiC]]<sub>4</sub> \| [[molecules:ism:c5n\|C]]<sub>5</sub>N \| [[molecules:ism:HC_nO\|HC]]<sub>5</sub>O \| [[molecules:ism:Ethanimin\|CH]]<sub>3</sub>CHNH \| [[molecules:ism:N-MeFo\|CH]]<sub>3</sub>NHCHO \| [[molecules:ism:HC7NH-plus\|HC]]<sub>7</sub>NH<sup>+</sup> \| [[molecules:ism:2-HPa\|CH]]<sub>3</sub>CH(OH)CHO (2026) \| \| [[molecules:ism:ECP\|c-C]]<sub>5</sub>H<sub>4</sub>CCH<sub>2</sub> \|		\| [[molecules:ism:NS\|NS]] \| HNO \| [[molecules:ism:HCNH-plus\|HCNH]]<sup>+</sup> \| [[molecules:ism:C4Si\|SiC]]<sub>4</sub> \| [[molecules:ism:c5n\|C]]<sub>5</sub>N \| [[molecules:ism:HC_nO\|HC]]<sub>5</sub>O \| [[molecules:ism:Ethanimin\|CH]]<sub>3</sub>CHNH \| [[molecules:ism:N-MeFo\|CH]]<sub>3</sub>NHCHO \| [[molecules:ism:HC7NH-plus\|HC]]<sub>7</sub>NH<sup>+</sup> \| [[molecules:ism:2-HPa\|CH]]<sub>3</sub>CH(OH)CHO (2026) \| \| [[molecules:ism:ECP\|c-C]]<sub>5</sub>H<sub>4</sub>CCH<sub>2</sub> \|
	\| C<sub>2</sub>%%*%% \| [[molecules:ism:HCS-plus\|HCS]]<sup>+</sup> \| [[molecules:ism:H3O-plus\|H]]<sub>3</sub>O<sup>+</sup> \| [[molecules:ism:l-C3H2\|l-C]]<sub>3</sub>H<sub>2</sub> \| [[molecules:ism:HC2nH#HC4_6H\|l-HC]]<sub>4</sub>H \|[[molecules:ism:HAN\|HOCH]]<sub>2</sub>CN \| [[molecules:ism:MeSiH3\|CH]]<sub>3</sub>SiH<sub>3</sub> \| [[molecules:ism:HC_nO\|HC]]<sub>7</sub>O \| [[molecules:ism:C3H5CN\|E-CH]]<sub>3</sub>CHCHCN \| [[molecules:ism:MeOEa\|CH]]<sub>3</sub>OCH<sub>2</sub>CHO (2026) \| \| [[molecules:ism:Cyanoinden\|2-C]]<sub>9</sub>H<sub>7</sub>CN \|		\| C<sub>2</sub>%%*%% \| [[molecules:ism:HCS-plus\|HCS]]<sup>+</sup> \| [[molecules:ism:H3O-plus\|H]]<sub>3</sub>O<sup>+</sup> \| [[molecules:ism:l-C3H2\|l-C]]<sub>3</sub>H<sub>2</sub> \| [[molecules:ism:HC2nH#HC4_6H\|l-HC]]<sub>4</sub>H \|[[molecules:ism:HAN\|HOCH]]<sub>2</sub>CN \| [[molecules:ism:MeSiH3\|CH]]<sub>3</sub>SiH<sub>3</sub> \| [[molecules:ism:HC_nO\|HC]]<sub>7</sub>O \| [[molecules:ism:C3H5CN\|E-CH]]<sub>3</sub>CHCHCN \| [[molecules:ism:MeOEa\|CH]]<sub>3</sub>OCH<sub>2</sub>CHO (2026) \| \| [[molecules:ism:Cyanoinden\|2-C]]<sub>9</sub>H<sub>7</sub>CN \|
-	\| NO \| HOC<sup>+</sup> \| [[molecules:ism:C2_3S\|C]]<sub>3</sub>S \| CH<sub>4</sub>* \| [[molecules:ism:HCCN_etc\|l-HC]]<sub>4</sub>N \| [[molecules:ism:Iminopropin\|HCCCHNH]] \| [[molecules:ism:Harnstoff\|H]]<sub>2</sub>NC(O)NH<sub>2</sub> \| [[molecules:ism:C5H3N-Isomere\|HCCCHCHCN]] \| [[molecules:ism:C3H5CN\|Z-CH]]<sub>3</sub>CHCHCN \| \| \| [[molecules:ism:PhCCH\|C]]<sub>6</sub>H<sub>5</sub>CCH \|	+	\| NO \| HOC<sup>+</sup> \| [[molecules:ism:C2_3S\|C]]<sub>3</sub>S \| CH<sub>4</sub>* \| [[molecules:ism:HCCN_etc\|l-HC]]<sub>4</sub>N \| [[molecules:ism:Iminopropin\|HCCCHNH]] \| [[molecules:ism:Harnstoff\|H]]<sub>2</sub>NC(O)NH<sub>2</sub> \| [[molecules:ism:C5H3N-Isomere\|HCCCHCHCN]] \| [[molecules:ism:C3H5CN\|Z-CH]]<sub>3</sub>CHCHCN \| [[molecules:ism:c-C6H6S\|2,5-c-C]]<sub>6</sub>H<sub>6</sub>S (2026) \| \| [[molecules:ism:PhCCH\|C]]<sub>6</sub>H<sub>5</sub>CCH \|
	\| [[molecules:ism:HCl\|HCl]] \| [[molecules:ism:SiC2\|c-SiC]]<sub>2</sub> \| [[molecules:ism:c-C3H\|c-C]]<sub>3</sub>H \| [[molecules:ism:HCCNC\|HCCNC]] \| [[molecules:ism:Cyclopropenon\|c-H]]<sub>2</sub>C<sub>3</sub>O \| [[molecules:ism:HC4NC\|HC]]<sub>4</sub>NC \| [[molecules:ism:3B\|HCCCH]]<sub>2</sub>CN \| [[molecules:ism:C5H3N-Isomere\|H]]<sub>2</sub>CCHC<sub>3</sub>N \| [[molecules:ism:C3H5CN\|CH]]<sub>3</sub>C(CN)CH<sub>2</sub> \| \| \| [[molecules:ism:Methoxyethanol\|CH]]<sub>3</sub>OCH<sub>2</sub>CH<sub>2</sub>OH (2024) \|		\| [[molecules:ism:HCl\|HCl]] \| [[molecules:ism:SiC2\|c-SiC]]<sub>2</sub> \| [[molecules:ism:c-C3H\|c-C]]<sub>3</sub>H \| [[molecules:ism:HCCNC\|HCCNC]] \| [[molecules:ism:Cyclopropenon\|c-H]]<sub>2</sub>C<sub>3</sub>O \| [[molecules:ism:HC4NC\|HC]]<sub>4</sub>NC \| [[molecules:ism:3B\|HCCCH]]<sub>2</sub>CN \| [[molecules:ism:C5H3N-Isomere\|H]]<sub>2</sub>CCHC<sub>3</sub>N \| [[molecules:ism:C3H5CN\|CH]]<sub>3</sub>C(CN)CH<sub>2</sub> \| \| \| [[molecules:ism:Methoxyethanol\|CH]]<sub>3</sub>OCH<sub>2</sub>CH<sub>2</sub>OH (2024) \|
	\| NaCl \| [[molecules:ism:C2_3S\|C]]<sub>2</sub>S \| [[molecules:ism:HCCN_etc\|HCCN]] \| [[molecules:ism:HNC3\|HNC]]<sub>3</sub> \| [[molecules:ism:Ethenimin\|H]]<sub>2</sub>CCNH \| [[molecules:ism:Ethynylcyclopropenylidene\|c-C]]<sub>3</sub>HCCH \| [[molecules:ism:Butadiynyliminomethylium\|HC]]<sub>5</sub>NH<sup>+</sup> \| [[molecules:ism:C5H4\|H]]<sub>2</sub>CCCHCCH \| [[molecules:ism:C3H5CN\|CH]]<sub>2</sub>CHCH<sub>2</sub>CN \| \| \| [[molecules:ism:Cyanoacenaphtalin\|1-C]]<sub>12</sub>H<sub>7</sub>CN (2024) \|		\| NaCl \| [[molecules:ism:C2_3S\|C]]<sub>2</sub>S \| [[molecules:ism:HCCN_etc\|HCCN]] \| [[molecules:ism:HNC3\|HNC]]<sub>3</sub> \| [[molecules:ism:Ethenimin\|H]]<sub>2</sub>CCNH \| [[molecules:ism:Ethynylcyclopropenylidene\|c-C]]<sub>3</sub>HCCH \| [[molecules:ism:Butadiynyliminomethylium\|HC]]<sub>5</sub>NH<sup>+</sup> \| [[molecules:ism:C5H4\|H]]<sub>2</sub>CCCHCCH \| [[molecules:ism:C3H5CN\|CH]]<sub>2</sub>CHCH<sub>2</sub>CN \| \| \| [[molecules:ism:Cyanoacenaphtalin\|1-C]]<sub>12</sub>H<sub>7</sub>CN (2024) \|

2019/02/27 16:53		current
Line 20:		Line 20:
	* [[coding\|Coding]]		* [[coding\|Coding]]
	* [[general\|General]]		* [[general\|General]]
		+	* [[spcat-considerations\|Some considerations for using SPCAT]]
		+
		+