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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-436.857869
Energy at 298.15K-436.859259
HF Energy-436.518534
Nuclear repulsion energy44.845677
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(2df,p)
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 3145 2979 15.19      
2 A1 1522 1442 3.69      
3 A1 1125 1066 5.74      
4 B1 1037 982 41.33      
5 B2 3239 3068 2.82      
6 B2 1017 964 2.39      

Unscaled Zero Point Vibrational Energy (zpe) 5543.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5250.4 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(2df,p)
ABC
9.83184 0.59247 0.55880

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.024
H3 0.000 0.922 -1.601
H4 0.000 -0.922 -1.601

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60852.37212.3721
C21.60851.08791.0879
H32.37211.08791.8446
H42.37211.08791.8446

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.026 S1 C2 H4 122.026
H3 C2 H4 115.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability