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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-436.852111
Energy at 298.15K-436.853483
HF Energy-436.532495
Nuclear repulsion energy44.033532
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 MP4/6-31G*
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 3105 3033        
2 A1 1544 1508        
3 A1 1070 1045        
4 B1 1012 989        
5 B2 3195 3122        
6 B2 1038 1014        

Unscaled Zero Point Vibrational Energy (zpe) 5482.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 5355.4 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-pVDZ
ABC
9.51625 0.57065 0.53837

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.595
C2 0.000 0.000 -1.045
H3 0.000 0.937 -1.625
H4 0.000 -0.937 -1.625

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.64072.41002.4100
C21.64071.10211.1021
H32.41001.10211.8749
H42.41001.10211.8749

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.721 S1 C2 H4 121.721
H3 C2 H4 116.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability