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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-436.997076
Energy at 298.15K-436.998453
HF Energy-436.557573
Nuclear repulsion energy44.680882
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)=FULL/aug-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 3125 3011        
2 A1 1499 1445        
3 A1 1072 1033        
4 B1 1016 979        
5 B2 3167 3052        
6 B2 989 953        

Unscaled Zero Point Vibrational Energy (zpe) 5433.7 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5236.5 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)=FULL/aug-cc-pVTZ
ABC
9.91010 0.58661 0.55383

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.031
H3 0.000 0.919 -1.604
H4 0.000 -0.919 -1.604

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61792.37572.3757
C21.61791.08271.0827
H32.37571.08271.8373
H42.37571.08271.8373

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.952 S1 C2 H4 121.952
H3 C2 H4 116.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability