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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-311G**
 hartrees
Energy at 0K-437.337651
Energy at 298.15K 
HF Energy-437.204508
Nuclear repulsion energy44.671288
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=FULLultrafine/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 3094 3094 31.86      
2 A1 1517 1517 6.12      
3 A1 1084 1084 11.32      
4 B1 1037 1037 53.62      
5 B2 3183 3183 10.25      
6 B2 1028 1028 10.55      

Unscaled Zero Point Vibrational Energy (zpe) 5471.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5471.1 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=FULLultrafine/6-311G**
ABC
9.81599 0.58729 0.55413

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 0.923 -1.606
H4 0.000 -0.923 -1.606

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61612.37962.3796
C21.61611.08861.0886
H32.37961.08861.8461
H42.37961.08861.8461

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.018 S1 C2 H4 122.018
H3 C2 H4 115.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability