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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.059867
HF Energy0.059867
Nuclear repulsion energy24.185415
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
10.68000 0.63260 0.59722

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.567
C2 0.000 0.000 -0.972
H3 0.000 0.885 -1.617
H4 0.000 -0.885 -1.617

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.53862.35582.3558
C21.53861.09481.0948
H32.35581.09481.7698
H42.35581.09481.7698

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 126.071 S1 C2 H4 126.071
H3 C2 H4 107.857
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability