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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: B2PLYP=FULL/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-548.634222
Energy at 298.15K 
HF Energy-548.280954
Nuclear repulsion energy107.336478
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/aug-cc-pCVTZ
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 1134 1134 23.38 38.83 0.13 0.24
2 A1 509 509 26.85 2.43 0.60 0.75
3 B2 1343 1343 184.15 10.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1492.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1492.9 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/aug-cc-pCVTZ
ABC
1.97073 0.33929 0.28946

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.366
O2 0.000 1.246 -0.366
O3 0.000 -1.246 -0.366

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44501.4450
O21.44502.4925
O31.44502.4925

picture of Sulfur dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 119.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability