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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-437.056288
Energy at 298.15K-437.057665
HF Energy-436.564035
Nuclear repulsion energy44.751606
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-pVQZ
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 3093 2963        
2 A1 1500 1437        
3 A1 1074 1029        
4 B1 1006 964        
5 B2 3184 3050        
6 B2 1002 960        

Unscaled Zero Point Vibrational Energy (zpe) 5429.2 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5201.1 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 CCSD(T)=FULL/aug-cc-pVQZ
ABC
9.83959 0.58937 0.55607

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.028
H3 0.000 0.922 -1.600
H4 0.000 -0.922 -1.600

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61412.37232.3723
C21.61411.08481.0848
H32.37231.08481.8439
H42.37231.08481.8439

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.806 S1 C2 H4 121.806
H3 C2 H4 116.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability