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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD=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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-436.976904
Energy at 298.15K-436.978293
HF Energy-436.557916
Nuclear repulsion energy44.901912
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/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 3149 2995 22.80      
2 A1 1522 1447 2.17      
3 A1 1107 1053 8.61      
4 B1 1044 993 41.33      
5 B2 3190 3034 2.48      
6 B2 1002 953 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 5507.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5237.1 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=FULL/aug-cc-pVTZ
ABC
9.97459 0.59288 0.55962

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.024
H3 0.000 0.915 -1.600
H4 0.000 -0.915 -1.600

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60732.36732.3673
C21.60731.08121.0812
H32.36731.08121.8300
H42.36731.08121.8300

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.188 S1 C2 H4 122.188
H3 C2 H4 115.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability