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/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-436.923514
Energy at 298.15K-436.924898
HF Energy-436.557592
Nuclear repulsion energy44.705591
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/aug-cc-pVTZ
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 3104 2987 23.88      
2 A1 1511 1454 2.85      
3 A1 1087 1046 11.20      
4 B1 1021 982 39.74      
5 B2 3190 3070 2.88      
6 B2 1008 970 1.59      

Unscaled Zero Point Vibrational Energy (zpe) 5460.0 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 5254.7 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 QCISD/aug-cc-pVTZ
ABC
9.84219 0.58804 0.55488

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.028
H3 0.000 0.921 -1.605
H4 0.000 -0.921 -1.605

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61342.37642.3764
C21.61341.08671.0867
H32.37641.08671.8413
H42.37641.08671.8413

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.093 S1 C2 H4 122.093
H3 C2 H4 115.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability