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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2=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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-436.953035
Energy at 298.15K-436.954431
HF Energy-436.540175
Nuclear repulsion energy44.738515
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 MP2=FULL/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 3121 2960 28.38      
2 A1 1530 1451 4.69      
3 A1 1116 1058 1.66      
4 B1 1036 983 56.50      
5 B2 3214 3049 10.58      
6 B2 1046 992 9.90      

Unscaled Zero Point Vibrational Energy (zpe) 5530.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5246.3 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 MP2=FULL/6-311G**
ABC
9.77425 0.58969 0.55614

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.027
H3 0.000 0.925 -1.604
H4 0.000 -0.925 -1.604

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61262.37692.3769
C21.61261.09021.0902
H32.37691.09021.8500
H42.37691.09021.8500

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.951 S1 C2 H4 121.951
H3 C2 H4 116.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability