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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-434.520800
Energy at 298.15K-434.522156
HF Energy-434.334076
Nuclear repulsion energy43.145181
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 MP4=FULL/3-21G
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 3100 3034        
2 A1 1545 1512        
3 A1 942 922        
4 B1 1002 981        
5 B2 3199 3132        
6 B2 1025 1003        

Unscaled Zero Point Vibrational Energy (zpe) 5406.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 5291.8 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 MP4=FULL/3-21G
ABC
9.67952 0.54244 0.51366

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.610
C2 0.000 0.000 -1.078
H3 0.000 0.930 -1.647
H4 0.000 -0.930 -1.647

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.68782.44142.4414
C21.68781.09031.0903
H32.44141.09031.8591
H42.44141.09031.8591

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.508 S1 C2 H4 121.508
H3 C2 H4 116.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability