The individual directories contain files to be used with the Pickett program (among them line and parameter files; in some cases additional files, such as fit files, are provided). In many instances the respective directories contain data of several isotopomers and several vibrational states which may be put in separate subdirectories.

Currently, information on the following molecules can be obtained:

CF Fluoromethylidyne
CHN, HCN Hydrogen cyanide
CHN, HNC Hydrogen isocyanide
CHP, HCP Phosphaethyne, methylidynephosphine
CHS+, HCS+ Thiomethylium, thioformyl
CH2 Methylene
CH2N2, H2NCN Cyanamide
CH2O, H2CO Formaldehyde
CH2S, H2CS Thioformaldehyde
CH3+ Methylium
CH4N+, H2CNH2+ Aminomethylium
CH4S, CH3SH Methanethiol
CO Carbon monoxide
CS Carbon monosulfide
CCH, CCH Ethynyl
C2H3N, CH3CN Methyl cyanide, acetonitrile
C2H4O2, CH3COOH Acetic acid
C2H4S, C2H3SH Vinyl mercaptan, Ethenethiol
C2H5N, c-C2H4NH Ethylenimine, aziridine
C2H6O, C2H5OH Ethanol
C2H6O, CH3OCH3 Dimethyl ether
C2H6O2 Ethylene glycol, 1,2-ethanediol
C2NP, NCCP C-cyanophosphaethyne
C3, ν2 Propadienediylidene
C3HP, HCCCP Phosphabutadiyne
C3H2O, c-H2C3O Cyclopropenone
C3H3N, C2H3CN Vinyl cyanide, propenenitrile, acrylonitrile
C3H4, CH3CCH Propyne, methylacetylene
C3H6O, CH3CH2CHO Propanal
C3H6O, CH3C(O)CH3 Propanone
C3H8O2, CH3CHOHCH2OH 1,2-Propanediol
C4H4, H2CC(H)CCH Butenyne, vinylacetylene
C4H7N, CH3(CH2)2CN normal-Propyl cyanide
C4H7N, (CH3)2CHCN iso-Propyl cyanide
C4H10O, (C2H5)2O Diethyl ether
C5H9N, i-C4H9CN 3-Methylbutyronitrile
C5H9N, n-C4H9CN n-Butyl cyanide
C5H9N, s-C4H9CN 2-Cyanobutane
ClFO, FClO Chlorosyl fluoride
ClF3 Chlorine trifluoride
ClK, KCl Potassium chloride
ClNa, NaCl Sodium chloride
HN, NH Imidogene
HP, PH Phosphinidene
H2N, NH2 Amidogen
H2O, H2O Water
H2P, PH2 Phosphidogen
H3+, H3+trihydrogen cation; protonated H2
H3N, NH3 Ammonia
H3NO, NH2OH Hydroxylamine
OS, SO Sulfur monoxide
OS2, S2O Dithioozone
O2S2, S2O2 Disulfur dioxide
OSi, SiO Silicon monoxide
O2 Oxygen
O2S, SO2 Sulfur dioxide
O2Ti, TiO2 Titanium dioxide
SSi, SiS Silicon monosulfide
  • cologne_data.txt
  • Last modified: 2021/02/23 10:31
  • by mueller