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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-434.686719
Energy at 298.15K-434.688110
HF Energy-434.445270
Nuclear repulsion energy44.461550
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 QCISD/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 3078 2958 20.54      
2 A1 1580 1518 5.09      
3 A1 1084 1042 8.91      
4 B1 1035 994 53.34      
5 B2 3156 3033 11.40      
6 B2 1064 1023 4.52      

Unscaled Zero Point Vibrational Energy (zpe) 5498.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 5284.3 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 QCISD/3-21G*
ABC
9.80401 0.58123 0.54870

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.590
C2 0.000 0.000 -1.034
H3 0.000 0.924 -1.618
H4 0.000 -0.924 -1.618

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62372.39292.3929
C21.62371.09261.0926
H32.39291.09261.8472
H42.39291.09261.8472

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.296 S1 C2 H4 122.296
H3 C2 H4 115.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability