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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-434.491640
Energy at 298.15K-434.493018
HF Energy-434.334986
Nuclear repulsion energy43.428348
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 MP2/3-21G
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 3166 3022 11.90      
2 A1 1576 1504 3.17      
3 A1 993 948 0.04      
4 B1 1038 991 81.19      
5 B2 3268 3120 8.22      
6 B2 1056 1008 5.22      

Unscaled Zero Point Vibrational Energy (zpe) 5548.6 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5296.1 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 MP2/3-21G
ABC
9.73901 0.55014 0.52072

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.606
C2 0.000 0.000 -1.070
H3 0.000 0.927 -1.635
H4 0.000 -0.927 -1.635

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.67602.42522.4252
C21.67601.08541.0854
H32.42521.08541.8534
H42.42521.08541.8534

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.376 S1 C2 H4 121.376
H3 C2 H4 117.248
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability