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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2=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 MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-437.014548
Energy at 298.15K-437.015934
HF Energy-436.564340
Nuclear repulsion energy44.944810
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 MP2=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 3118 2982 24.54      
2 A1 1506 1440 1.74      
3 A1 1105 1057 3.44      
4 B1 1023 978 42.83      
5 B2 3213 3073 1.94      
6 B2 1013 969 2.36      

Unscaled Zero Point Vibrational Energy (zpe) 5488.5 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 5249.2 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 MP2=FULL/aug-cc-pVQZ
ABC
9.86753 0.59501 0.56117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.023
H3 0.000 0.921 -1.594
H4 0.000 -0.921 -1.594

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60602.36372.3637
C21.60601.08331.0833
H32.36371.08331.8413
H42.36371.08331.8413

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.807 S1 C2 H4 121.807
H3 C2 H4 116.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability