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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CID/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 CID/cc-pCVTZ
 hartrees
Energy at 0K-436.885147
Energy at 298.15K 
HF Energy-436.559283
Nuclear repulsion energy45.168953
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 CID/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 3170 3170 21.85      
2 A1 1554 1554 2.46      
3 A1 1150 1150 10.99      
4 B1 1075 1075 43.21      
5 B2 3259 3259 4.32      
6 B2 1037 1037 1.66      

Unscaled Zero Point Vibrational Energy (zpe) 5622.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5622.4 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 CID/cc-pCVTZ
ABC
9.96552 0.60116 0.56696

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.580
C2 0.000 0.000 -1.017
H3 0.000 0.916 -1.591
H4 0.000 -0.916 -1.591

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.59662.35602.3560
C21.59661.08111.0811
H32.35601.08111.8322
H42.35601.08111.8322

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.074 S1 C2 H4 122.074
H3 C2 H4 115.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability