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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)=FULL/6-31G*

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(T)=FULL/6-31G*
 hartrees
Energy at 0K-436.806039
Energy at 298.15K-436.807417
HF Energy-436.505356
Nuclear repulsion energy44.401240
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(T)=FULL/6-31G*
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 3107 3107        
2 A1 1544 1544        
3 A1 1071 1071        
4 B1 1010 1010        
5 B2 3195 3195        
6 B2 1036 1036        

Unscaled Zero Point Vibrational Energy (zpe) 5481.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5481.1 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(T)=FULL/6-31G*
ABC
9.74529 0.57982 0.54726

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

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 -1.036
H3 0.000 0.926 -1.617
H4 0.000 -0.926 -1.617

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62642.39382.3938
C21.62641.09341.0934
H32.39381.09341.8528
H42.39381.09341.8528

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.088 S1 C2 H4 122.088
H3 C2 H4 115.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability