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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-434.683096
Energy at 298.15K-434.684495
HF Energy-434.445613
Nuclear repulsion energy44.611495
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/3-21G*
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 3093 2959 18.33      
2 A1 1588 1519 3.07      
3 A1 1123 1074 1.72      
4 B1 1041 996 58.44      
5 B2 3172 3034 11.34      
6 B2 1073 1026 4.28      

Unscaled Zero Point Vibrational Energy (zpe) 5544.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5303.6 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/3-21G*
ABC
9.81479 0.58567 0.55269

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.030
H3 0.000 0.923 -1.613
H4 0.000 -0.923 -1.613

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61722.38612.3861
C21.61721.09181.0918
H32.38611.09181.8462
H42.38611.09181.8462

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.278 S1 C2 H4 122.278
H3 C2 H4 115.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability