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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-436.879096
Energy at 298.15K 
HF Energy-436.553068
Nuclear repulsion energy45.129935
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 CISD/Def2TZVPP
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 3169 3169 22.28      
2 A1 1555 1555 2.96      
3 A1 1140 1140 12.19      
4 B1 1072 1072 41.76      
5 B2 3257 3257 4.51      
6 B2 1037 1037 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 5615.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5615.2 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 CISD/Def2TZVPP
ABC
9.96151 0.59998 0.56590

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.581
C2 0.000 0.000 -1.018
H3 0.000 0.916 -1.591
H4 0.000 -0.916 -1.591

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59832.35742.3574
C21.59831.08111.0811
H32.35741.08111.8326
H42.35741.08111.8326

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.051 S1 C2 H4 122.051
H3 C2 H4 115.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability