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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-437.089120
Energy at 298.15K 
HF Energy-436.552883
Nuclear repulsion energy44.959976
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=FULL/Def2TZVPP
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 3116 3116 22.97      
2 A1 1531 1531 2.84      
3 A1 1109 1109 8.82      
4 B1 1040 1040 40.96      
5 B2 3202 3202 4.91      
6 B2 1023 1023 2.08      

Unscaled Zero Point Vibrational Energy (zpe) 5511.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5511.2 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=FULL/Def2TZVPP
ABC
9.90997 0.59518 0.56146

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.022
H3 0.000 0.919 -1.596
H4 0.000 -0.919 -1.596

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60532.36432.3643
C21.60531.08281.0828
H32.36431.08281.8373
H42.36431.08281.8373

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.964 S1 C2 H4 121.964
H3 C2 H4 116.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability