return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3MP2
 hartrees
Energy at 0K-436.953167
Energy at 298.15K-436.949283
HF Energy-436.506457
Nuclear repulsion energy45.172916
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3302 3111 27.75      
2 A1 1657 1562 9.19      
3 A1 1180 1112 38.56      
4 B1 1158 1091 46.91      
5 B2 3391 3195 5.63      
6 B2 1098 1035 3.83      

Unscaled Zero Point Vibrational Energy (zpe) 5893.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5552.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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