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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/cc-pV(D+d)Z

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-pV(D+d)Z
 hartrees
Energy at 0K-436.825071
Energy at 298.15K 
HF Energy-436.532816
Nuclear repulsion energy44.617875
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-pV(D+d)Z
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 3112 3112 24.31      
2 A1 1515 1515 3.11      
3 A1 1133 1133 2.78      
4 B1 1017 1017 41.46      
5 B2 3201 3201 11.47      
6 B2 1019 1019 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 5498.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5498.2 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-pV(D+d)Z
ABC
9.63483 0.58759 0.55382

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.026
H3 0.000 0.932 -1.615
H4 0.000 -0.932 -1.615

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61322.39122.3912
C21.61321.10231.1023
H32.39121.10231.8634
H42.39121.10231.8634

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.303 S1 C2 H4 122.303
H3 C2 H4 115.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability