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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-436.839102
Energy at 298.15K 
HF Energy-436.540041
Nuclear repulsion energy44.655164
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 CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3110 3110 28.62      
2 A1 1538 1538 6.15      
3 A1 1102 1102 7.51      
4 B1 1030 1030 50.19      
5 B2 3198 3198 11.16      
6 B2 1041 1041 8.03      

Unscaled Zero Point Vibrational Energy (zpe) 5509.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5509.7 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 CCSD/6-311G**
ABC
9.77945 0.58716 0.55390

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.029
H3 0.000 0.925 -1.608
H4 0.000 -0.925 -1.608

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61592.38152.3815
C21.61591.09091.0909
H32.38151.09091.8495
H42.38151.09091.8495

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.035 S1 C2 H4 122.035
H3 C2 H4 115.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability