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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/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)/aug-cc-pVTZ
 hartrees
Energy at 0K-436.941785
Energy at 298.15K-436.943156
HF Energy-436.557216
Nuclear repulsion energy44.530333
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)/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 3081 2988        
2 A1 1488 1443        
3 A1 1063 1031        
4 B1 988 958        
5 B2 3171 3075        
6 B2 996 966        

Unscaled Zero Point Vibrational Energy (zpe) 5392.3 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 5230.0 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)/aug-cc-pVTZ
ABC
9.77516 0.58321 0.55037

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-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 0.925 -1.607
H4 0.000 -0.925 -1.607

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62302.38252.3825
C21.62301.08781.0878
H32.38251.08781.8499
H42.38251.08781.8499

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.758 S1 C2 H4 121.758
H3 C2 H4 116.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability