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: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-436.824701
Energy at 298.15K-436.826087
HF Energy-436.536301
Nuclear repulsion energy44.569751
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 QCISD/6-311G*
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 3089 2958 30.57      
2 A1 1537 1472 5.56      
3 A1 1085 1039 11.01      
4 B1 1025 981 55.48      
5 B2 3179 3043 11.59      
6 B2 1040 996 9.67      

Unscaled Zero Point Vibrational Energy (zpe) 5477.4 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5244.1 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 QCISD/6-311G*
ABC
9.74823 0.58482 0.55172

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.031
H3 0.000 0.926 -1.610
H4 0.000 -0.926 -1.610

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61942.38512.3851
C21.61941.09201.0920
H32.38511.09201.8525
H42.38511.09201.8525

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.986 S1 C2 H4 121.986
H3 C2 H4 116.029
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability