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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/aug-cc-pV(T+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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-436.922172
Energy at 298.15K-436.923605
HF Energy-436.560014
Nuclear repulsion energy44.951792
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/aug-cc-pV(T+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 21.82      
2 A1 1518 1518 1.53      
3 A1 1125 1125 5.27      
4 B1 1027 1027 43.55      
5 B2 3199 3199 2.71      
6 B2 1015 1015 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 5497.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5497.6 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/aug-cc-pV(T+d)Z
ABC
9.85811 0.59545 0.56153

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

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 0.921 -1.597
H4 0.000 -0.921 -1.597

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60452.36642.3664
C21.60451.08591.0859
H32.36641.08591.8421
H42.36641.08591.8421

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.985 S1 C2 H4 121.985
H3 C2 H4 116.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability