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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/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 CCD/cc-pCVTZ
 hartrees
Energy at 0K-436.917918
Energy at 298.15K-436.919313
HF Energy-436.559078
Nuclear repulsion energy44.975573
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 CCD/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 3115 3115 22.16      
2 A1 1527 1527 1.96      
3 A1 1128 1128 5.18      
4 B1 1038 1038 43.26      
5 B2 3204 3204 5.33      
6 B2 1021 1021 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 5516.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5516.2 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 CCD/cc-pCVTZ
ABC
9.88211 0.59600 0.56210

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 -1.021
H3 0.000 0.920 -1.597
H4 0.000 -0.920 -1.597

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60352.36592.3659
C21.60351.08551.0855
H32.36591.08551.8399
H42.36591.08551.8399

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.061 S1 C2 H4 122.061
H3 C2 H4 115.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability