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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pCVTZ
 hartrees
Energy at 0K-437.299187
Energy at 298.15K-437.300580
HF Energy-436.559061
Nuclear repulsion energy44.949510
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 CCSD=FULL/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 3117 3117 23.87      
2 A1 1525 1525 2.77      
3 A1 1110 1110 9.28      
4 B1 1039 1039 41.15      
5 B2 3205 3205 5.09      
6 B2 1019 1019 1.76      

Unscaled Zero Point Vibrational Energy (zpe) 5506.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5506.7 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 CCSD=FULL/cc-pCVTZ
ABC
9.90075 0.59502 0.56129

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 0.919 -1.598
H4 0.000 -0.919 -1.598

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60512.36642.3664
C21.60511.08441.0844
H32.36641.08441.8382
H42.36641.08441.8382

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.058 S1 C2 H4 122.058
H3 C2 H4 115.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability