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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-437.264967
Energy at 298.15K-437.266354
HF Energy-437.171626
Nuclear repulsion energy44.634443
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 B2PLYP=FULL/6-31G**
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 3128 3128 27.00      
2 A1 1539 1539 8.13      
3 A1 1088 1088 11.13      
4 B1 1041 1041 45.78      
5 B2 3220 3220 9.29      
6 B2 1031 1031 5.79      

Unscaled Zero Point Vibrational Energy (zpe) 5522.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5522.4 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 B2PLYP=FULL/6-31G**
ABC
9.85972 0.58587 0.55301

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.030
H3 0.000 0.921 -1.610
H4 0.000 -0.921 -1.610

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61772.38242.3824
C21.61771.08821.0882
H32.38241.08821.8420
H42.38241.08821.8420

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.179 S1 C2 H4 122.179
H3 C2 H4 115.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability