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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CISD/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-436.885478
Energy at 298.15K-436.886881
HF Energy-436.559129
Nuclear repulsion energy45.100693
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-pV(T+d)Z
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 3165 3165 23.03      
2 A1 1550 1550 2.91      
3 A1 1138 1138 12.54      
4 B1 1072 1072 41.84      
5 B2 3254 3254 4.63      
6 B2 1035 1035 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 5606.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5606.9 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-pV(T+d)Z
ABC
9.95092 0.59917 0.56514

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pV(T+d)Z

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 -1.019
H3 0.000 0.917 -1.592
H4 0.000 -0.917 -1.592

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59952.35862.3586
C21.59951.08141.0814
H32.35861.08141.8335
H42.35861.08141.8335

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.033 S1 C2 H4 122.033
H3 C2 H4 115.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability