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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/6-31+G**

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(T)/6-31+G**
 hartrees
Energy at 0K-436.811689
Energy at 298.15K 
HF Energy-436.510705
Nuclear repulsion energy44.425811
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(T)/6-31+G**
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 3143 3016        
2 A1 1552 1489        
3 A1 1065 1022        
4 B1 1018 977        
5 B2 3236 3105        
6 B2 1040 998        

Unscaled Zero Point Vibrational Energy (zpe) 5527.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5304.2 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(T)/6-31+G**
ABC
9.83683 0.57964 0.54738

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.591
C2 0.000 0.000 -1.037
H3 0.000 0.922 -1.614
H4 0.000 -0.922 -1.614

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62762.38922.3892
C21.62761.08751.0875
H32.38921.08751.8441
H42.38921.08751.8441

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.016 S1 C2 H4 122.016
H3 C2 H4 115.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability