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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-437.283218
Energy at 298.15K-437.284596
HF Energy-437.189523
Nuclear repulsion energy44.418351
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 B2PLYP=FULL/cc-pVDZ
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 3091 2963 28.47      
2 A1 1484 1422 5.38      
3 A1 1084 1039 10.31      
4 B1 1014 971 37.70      
5 B2 3184 3052 10.30      
6 B2 1000 959 2.88      

Unscaled Zero Point Vibrational Energy (zpe) 5428.3 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5203.0 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 B2PLYP=FULL/cc-pVDZ
ABC
9.65637 0.58122 0.54823

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.590
C2 0.000 0.000 -1.034
H3 0.000 0.931 -1.619
H4 0.000 -0.931 -1.619

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62342.39672.3967
C21.62341.09931.0993
H32.39671.09931.8613
H42.39671.09931.8613

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.161 S1 C2 H4 122.161
H3 C2 H4 115.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability