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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(TQ)=FULL/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 QCISD(TQ)=FULL/6-31+G**
 hartrees
Energy at 0K-436.827747
Energy at 298.15K-436.829131
HF Energy-436.510854
Nuclear repulsion energy44.489729
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(TQ)=FULL/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 3151 3151        
2 A1 1555 1555        
3 A1 1074 1074        
4 B1 1018 1018        
5 B2 3243 3243        
6 B2 1040 1040        

Unscaled Zero Point Vibrational Energy (zpe) 5540.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5540.7 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 QCISD(TQ)=FULL/6-31+G**
ABC
9.86477 0.58132 0.54897

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

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 -1.035
H3 0.000 0.921 -1.611
H4 0.000 -0.921 -1.611

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62522.38592.3859
C21.62521.08601.0860
H32.38591.08601.8415
H42.38591.08601.8415

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.024 S1 C2 H4 122.024
H3 C2 H4 115.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability