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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-436.943078
Energy at 298.15K 
HF Energy-436.557209
Nuclear repulsion energy44.485078
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/daug-cc-pVTZ
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 3071 3071        
2 A1 1486 1486        
3 A1 1058 1058        
4 B1 989 989        
5 B2 3161 3161        
6 B2 995 995        

Unscaled Zero Point Vibrational Energy (zpe) 5379.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5379.8 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/daug-cc-pVTZ
ABC
9.75382 0.58201 0.54924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.589
C2 0.000 0.000 -1.035
H3 0.000 0.926 -1.609
H4 0.000 -0.926 -1.609

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62472.38512.3851
C21.62471.08911.0891
H32.38511.08911.8520
H42.38511.08911.8520

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.764 S1 C2 H4 121.764
H3 C2 H4 116.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability