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=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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-434.675751
Energy at 298.15K-434.677153
HF Energy-434.445550
Nuclear repulsion energy44.549280
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/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 3126 2964 20.64      
2 A1 1601 1517 5.40      
3 A1 1098 1041 3.34      
4 B1 1065 1010 58.94      
5 B2 3211 3044 10.47      
6 B2 1082 1026 5.71      

Unscaled Zero Point Vibrational Energy (zpe) 5591.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5300.6 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 MP2=FULL/3-21G*
ABC
9.85224 0.58338 0.55077

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.589
C2 0.000 0.000 -1.032
H3 0.000 0.921 -1.613
H4 0.000 -0.921 -1.613

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62112.38692.3869
C21.62111.08911.0891
H32.38691.08911.8427
H42.38691.08911.8427

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.226 S1 C2 H4 122.226
H3 C2 H4 115.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability