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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-436.822883
Energy at 298.15K-436.824263
HF Energy-436.528157
Nuclear repulsion energy44.266593
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3105 2979 26.79      
2 A1 1504 1443 5.69      
3 A1 1083 1039 9.23      
4 B1 1007 966 37.07      
5 B2 3195 3065 11.50      
6 B2 1010 969 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 5451.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5230.3 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/cc-pVDZ
ABC
9.60774 0.57712 0.54442

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.592
C2 0.000 0.000 -1.037
H3 0.000 0.933 -1.625
H4 0.000 -0.933 -1.625

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62912.40502.4050
C21.62911.10261.1026
H32.40501.10261.8660
H42.40501.10261.8660

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.200 S1 C2 H4 122.200
H3 C2 H4 115.600
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability