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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-436.935175
Energy at 298.15K-436.936551
HF Energy-436.556137
Nuclear repulsion energy44.533348
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)/cc-pVTZ
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 3083 2924        
2 A1 1498 1421        
3 A1 1064 1009        
4 B1 1005 954        
5 B2 3173 3010        
6 B2 1003 951        

Unscaled Zero Point Vibrational Energy (zpe) 5412.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5134.7 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(T)/cc-pVTZ
ABC
9.80273 0.58313 0.55039

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.589
C2 0.000 0.000 -1.034
H3 0.000 0.924 -1.608
H4 0.000 -0.924 -1.608

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62282.38352.3835
C21.62281.08781.0878
H32.38351.08781.8473
H42.38351.08781.8473

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.882 S1 C2 H4 121.882
H3 C2 H4 116.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability