return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-431.778550
Energy at 298.15K-431.779903
HF Energy-431.667919
Nuclear repulsion energy44.279502
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/STO-3G
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 3338 2910 2.39      
2 A1 1708 1489 8.54      
3 A1 1163 1014 0.10      
4 B1 1009 880 14.08      
5 B2 3471 3027 15.67      
6 B2 1114 972 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 5901.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5145.7 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/STO-3G
ABC
9.81029 0.57665 0.54463

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.593
C2 0.000 0.000 -1.032
H3 0.000 0.923 -1.646
H4 0.000 -0.923 -1.646

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62422.42202.4220
C21.62421.10931.1093
H32.42201.10931.8466
H42.42201.10931.8466

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 123.662 S1 C2 H4 123.662
H3 C2 H4 112.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability