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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-436.944887
Energy at 298.15K 
HF Energy-436.559282
Nuclear repulsion energy44.568569
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/aug-cc-pV(T+d)Z
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 1484 1484        
3 A1 1061 1061        
4 B1 994 994        
5 B2 3160 3160        
6 B2 994 994        

Unscaled Zero Point Vibrational Energy (zpe) 5381.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5381.6 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 MP4/aug-cc-pV(T+d)Z
ABC
9.76750 0.58450 0.55150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.033
H3 0.000 0.925 -1.607
H4 0.000 -0.925 -1.607

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62082.38222.3822
C21.62081.08911.0891
H32.38221.08911.8507
H42.38221.08911.8507

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.827 S1 C2 H4 121.827
H3 C2 H4 116.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability