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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-437.330727
Energy at 298.15K-437.332114
HF Energy-437.201179
Nuclear repulsion energy44.667268
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/6-311G*
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 3099 3099 36.46      
2 A1 1532 1532 6.53      
3 A1 1084 1084 11.68      
4 B1 1034 1034 57.05      
5 B2 3189 3189 12.24      
6 B2 1035 1035 11.42      

Unscaled Zero Point Vibrational Energy (zpe) 5485.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5485.6 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/6-311G*
ABC
9.82938 0.58707 0.55399

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.029
H3 0.000 0.922 -1.607
H4 0.000 -0.922 -1.607

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61622.38012.3801
C21.61621.08851.0885
H32.38011.08851.8448
H42.38011.08851.8448

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.068 S1 C2 H4 122.068
H3 C2 H4 115.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability