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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CISD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-436.887369
Energy at 298.15K 
HF Energy-436.559244
Nuclear repulsion energy45.110830
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/cc-pCVTZ
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 3166 3166 22.87      
2 A1 1551 1551 2.90      
3 A1 1139 1139 12.56      
4 B1 1072 1072 42.09      
5 B2 3255 3255 4.52      
6 B2 1035 1035 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 5608.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5608.8 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/cc-pCVTZ
ABC
9.95945 0.59942 0.56539

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

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 -1.592
H4 0.000 -0.916 -1.592

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59912.35842.3584
C21.59911.08131.0813
H32.35841.08131.8327
H42.35841.08131.8327

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.064 S1 C2 H4 122.064
H3 C2 H4 115.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability