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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-436.776568
Energy at 298.15K-436.777961
HF Energy-436.505964
Nuclear repulsion energy44.710126
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/6-31G*
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 3138 2970 21.49      
2 A1 1563 1479 3.96      
3 A1 1134 1073 1.90      
4 B1 1033 978 55.07      
5 B2 3226 3054 9.29      
6 B2 1051 995 4.90      

Unscaled Zero Point Vibrational Energy (zpe) 5572.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5274.2 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/6-31G*
ABC
9.78525 0.58885 0.55542

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.027
H3 0.000 0.925 -1.609
H4 0.000 -0.925 -1.609

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61292.38172.3817
C21.61291.09251.0925
H32.38171.09251.8492
H42.38171.09251.8492

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.187 S1 C2 H4 122.187
H3 C2 H4 115.625
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability