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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-436.835005
Energy at 298.15K-436.836384
HF Energy-436.535914
Nuclear repulsion energy44.412221
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 MP4/6-311G*
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 3063 2937        
2 A1 1523 1460        
3 A1 1066 1022        
4 B1 1007 966        
5 B2 3155 3026        
6 B2 1033 991        

Unscaled Zero Point Vibrational Energy (zpe) 5423.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5201.0 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 MP4/6-311G*
ABC
9.70195 0.58046 0.54770

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

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 -1.036
H3 0.000 0.928 -1.615
H4 0.000 -0.928 -1.615

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62592.39232.3923
C21.62591.09421.0942
H32.39231.09421.8569
H42.39231.09421.8569

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.945 S1 C2 H4 121.945
H3 C2 H4 116.111
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability