H2NCH2CN, v = 0
Aminoacetonitrile, v = 0
Species tag 056507
Version3*
Date of EntryOct. 2020
ContributorH. S. P. Müller

The present entry is based on a combined fit of rotational data in the ground and first three excited vibrational states along with FIR data pertaining to the three lowest vibrational bands. The data set concerning the v = 0 rotational transition frequencies is identical to that of the second entry of Dec. 2013. The update is mainly for consistency reasons. Some improvement occurs especially for transitions with higher rotational quantum numbers.
With respect to the first entry from Jan. 2008, extensive mmw and sub-mmW data were published by
(1) Y. Motoki, Y. Tsunoda, H. Ozeki, and K. Kobayashi, 2013, Astrophys. J. Suppl. Ser., 209, Art. No. 23.
Additional transition frequencies were taken from
(2) J. N. MacDonald and J. K. Tyler, 1972, J. Chem. Soc. Chem. Comm., 995;
(3) H. M. Pickett 1973, J. Mol. Spectrosc., 46, 335;
(4) M. Bogey, H. Dubus, and J.-C. Guillemin, 1990, J. Mol. Spectrosc., 143, 180
;
and from
(5) R. D. Brown, P. D. Godfrey, A. L. Ottrey and J. W. V. Storey, 1977, J. Mol. Spectrosc., 68, 359;
the latter data provided information on the 14N hyperfine splitting.
In contrast to (1), the data from (5) were used with hyperfine splitting.
The transition frequencies of excited vibrational states were reported by
(6) C. Degli Esposti, L. Dore, M. Melosso, K. Kobayashi, C. Fujita, and H. Ozeki, 2017, Astrophys. J. Suppl. Ser., 230, Art. No. 26.
The transition frequencies of vibrational bands were reported by
(7) M. Melosso, A. Belloche, M.-A. Martin-Drumel, O. Pirali, F. Tamassia, L. Bizzocchi, R. T. Garrod, H. S. P. Müller, K. M. Menten, L. Dore and, C. Puzzarini, 2020, Astron. Astrophys., 641, Art. No. A160.
The spectroscopic parameters of the ground vibrational state differ slightly from those in (1) and (7). While the first entry may have been insufficient for radio astronomical observations, the present entry surely is.
The 14N hyperfine splitting can be resolved for low values of J. Therefore, a separate hyperfine calculation is provided up to J" = 6 and up to 60 GHz along with partition function values.
Please note that the partition function of the main entry currently considers only the ground vibrational state. Vibrational factors for a posteriori correction will be provided.
The dipole moment components were determined in (3).

Lines Listed16925
Frequency / GHz< 2000
Max. J121
log STR0-7.5
log STR1-6.3
Isotope Corr.-0.0
Egy / (cm–1)0.0
 µa / D2.577
 µb / D0.5754
 µc / D 
 A30246.49
 B4761.06
 C4310.75
 Q(300.0)35287.4673
 Q(225.0)22910.5849
 Q(150.0)12461.2624
 Q(75.00)4403.3091
 Q(37.50)1557.4420
 Q(18.75)551.5089
 Q(9.375)195.6798
detected in ISM/CSMyes


Database maintained by Holger S. P. Müller and Sven Thorwirth, programming by D. Roth and F. Schlöder