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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-436.819472
Energy at 298.15K-436.820866
HF Energy-436.536639
Nuclear repulsion energy44.783992
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/6-311G*
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 3098 2959 25.97      
2 A1 1544 1475 2.76      
3 A1 1133 1082 2.49      
4 B1 1029 983 62.12      
5 B2 3188 3045 10.83      
6 B2 1048 1001 9.45      

Unscaled Zero Point Vibrational Energy (zpe) 5519.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5272.0 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 CCD/6-311G*
ABC
9.75720 0.59127 0.55749

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.585
C2 0.000 0.000 -1.025
H3 0.000 0.926 -1.603
H4 0.000 -0.926 -1.603

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61002.37592.3759
C21.61001.09151.0915
H32.37591.09151.8516
H42.37591.09151.8516

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.983 S1 C2 H4 121.983
H3 C2 H4 116.034
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability