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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-436.919272
Energy at 298.15K 
HF Energy-436.559089
Nuclear repulsion energy44.970786
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/cc-pCVTZ
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 3138 3138 20.80      
2 A1 1526 1526 2.09      
3 A1 1126 1126 5.47      
4 B1 1040 1040 44.21      
5 B2 3229 3229 4.61      
6 B2 1022 1022 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 5539.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5539.9 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/cc-pCVTZ
ABC
9.89135 0.59568 0.56185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVTZ

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 0.920 -1.595
H4 0.000 -0.920 -1.595

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60462.36412.3641
C21.60461.08361.0836
H32.36411.08361.8390
H42.36411.08361.8390

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.945 S1 C2 H4 121.945
H3 C2 H4 116.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability