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

using model chemistry: B2PLYP=FULL/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/cc-pCVTZ
 hartrees
Energy at 0K-548.598633
Energy at 298.15K 
HF Energy-548.274870
Nuclear repulsion energy107.455288
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/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 1143 1143 22.62 26.16 0.17 0.30
2 A1 513 513 28.23 3.63 0.68 0.81
3 B2 1358 1358 162.04 10.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1507.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1507.0 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 B2PLYP=FULL/cc-pCVTZ
ABC
1.98597 0.33951 0.28994

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.364
O2 0.000 1.246 -0.364
O3 0.000 -1.246 -0.364

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44331.4433
O21.44332.4917
O31.44332.4917

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 119.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability