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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-436.625385
Energy at 298.15K-436.626768
HF Energy-436.456430
Nuclear repulsion energy43.440256
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 CCD/6-31G
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 3131 3004 12.76      
2 A1 1557 1494 1.74      
3 A1 1043 1001 0.34      
4 B1 1019 978 79.52      
5 B2 3230 3099 12.34      
6 B2 1063 1020 5.64      

Unscaled Zero Point Vibrational Energy (zpe) 5521.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5297.7 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 CCD/6-31G
ABC
9.66925 0.55135 0.52160

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.605
C2 0.000 0.000 -1.067
H3 0.000 0.930 -1.640
H4 0.000 -0.930 -1.640

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.67272.42992.4299
C21.67271.09191.0919
H32.42991.09191.8600
H42.42991.09191.8600

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.601 S1 C2 H4 121.601
H3 C2 H4 116.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability