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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-436.975807
Energy at 298.15K-436.977200
HF Energy-436.558018
Nuclear repulsion energy45.001097
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 MP3=FULL/aug-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 3174 3174 19.68      
2 A1 1525 1525 1.43      
3 A1 1128 1128 4.96      
4 B1 1048 1048 45.04      
5 B2 3219 3219 2.05      
6 B2 1007 1007 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 5549.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5549.6 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 MP3=FULL/aug-cc-pVTZ
ABC
9.98855 0.59572 0.56219

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.022
H3 0.000 0.915 -1.594
H4 0.000 -0.915 -1.594

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60482.36122.3612
C21.60481.07911.0791
H32.36121.07911.8301
H42.36121.07911.8301

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.005 S1 C2 H4 122.005
H3 C2 H4 115.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability