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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-436.796546
Energy at 298.15K-436.797951
HF Energy-436.536889
Nuclear repulsion energy44.947670
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/6-311G*
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 3151 2928 25.19      
2 A1 1569 1458 3.58      
3 A1 1150 1069 7.78      
4 B1 1062 986 60.47      
5 B2 3242 3012 9.56      
6 B2 1061 986 9.36      

Unscaled Zero Point Vibrational Energy (zpe) 5617.3 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5219.0 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/6-311G*
ABC
9.83869 0.59553 0.56154

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

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 -1.021
H3 0.000 0.922 -1.598
H4 0.000 -0.922 -1.598

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60422.36752.3675
C21.60421.08741.0874
H32.36751.08741.8440
H42.36751.08741.8440

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.014 S1 C2 H4 122.014
H3 C2 H4 115.971
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability