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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-436.770441
Energy at 298.15K-436.771834
HF Energy-436.505947
Nuclear repulsion energy44.672983
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=FULL/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 3154 2972 22.74      
2 A1 1565 1474 5.93      
3 A1 1116 1051 1.93      
4 B1 1045 985 55.34      
5 B2 3248 3060 8.18      
6 B2 1056 995 6.46      

Unscaled Zero Point Vibrational Energy (zpe) 5591.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5268.5 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*
ABC
9.80270 0.58752 0.55430

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.028
H3 0.000 0.923 -1.609
H4 0.000 -0.923 -1.609

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61452.38182.3818
C21.61451.09111.0911
H32.38181.09111.8470
H42.38181.09111.8470

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.177 S1 C2 H4 122.177
H3 C2 H4 115.646
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability