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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-436.754986
Energy at 298.15K-436.756388
HF Energy-436.506235
Nuclear repulsion energy44.873941
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 CID/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 3189 2945 20.66      
2 A1 1585 1464 4.99      
3 A1 1151 1063 6.91      
4 B1 1064 983 54.30      
5 B2 3278 3027 7.69      
6 B2 1063 982 4.89      

Unscaled Zero Point Vibrational Energy (zpe) 5664.6 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5232.4 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 CID/6-31G*
ABC
9.85888 0.59315 0.55949

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

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 -1.023
H3 0.000 0.921 -1.602
H4 0.000 -0.921 -1.602

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60722.37182.3718
C21.60721.08761.0876
H32.37181.08761.8421
H42.37181.08761.8421

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.130 S1 C2 H4 122.130
H3 C2 H4 115.741
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability