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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-436.922123
Energy at 298.15K 
HF Energy-436.557960
Nuclear repulsion energy44.861785
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 MP3/daug-cc-pVTZ
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 3136 3136 19.83      
2 A1 1517 1517 1.56      
3 A1 1120 1120 5.11      
4 B1 1022 1022 44.43      
5 B2 3226 3226 2.11      
6 B2 1015 1015 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 5517.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5517.6 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 MP3/daug-cc-pVTZ
ABC
9.85520 0.59258 0.55897

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.025
H3 0.000 0.921 -1.597
H4 0.000 -0.921 -1.597

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60952.36732.3673
C21.60951.08391.0839
H32.36731.08391.8424
H42.36731.08391.8424

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.798 S1 C2 H4 121.798
H3 C2 H4 116.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability