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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/daug-cc-pVDZ

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)/daug-cc-pVDZ
 hartrees
Energy at 0K-436.854090
Energy at 298.15K 
HF Energy-436.532860
Nuclear repulsion energy44.048529
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)/daug-cc-pVDZ
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 3073 3073        
2 A1 1487 1487        
3 A1 1050 1050        
4 B1 991 991        
5 B2 3170 3170        
6 B2 999 999        

Unscaled Zero Point Vibrational Energy (zpe) 5385.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5385.0 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)/daug-cc-pVDZ
ABC
9.53840 0.57089 0.53865

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.595
C2 0.000 0.000 -1.045
H3 0.000 0.936 -1.624
H4 0.000 -0.936 -1.624

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.64042.40882.4088
C21.64041.10091.1009
H32.40881.10091.8728
H42.40881.10091.8728

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.726 S1 C2 H4 121.726
H3 C2 H4 116.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability