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

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-548.325629
Energy at 298.15K-548.326512
HF Energy-548.139175
Nuclear repulsion energy105.408397
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 1089 1089 18.32 22.33 0.19 0.32
2 A1 492 492 32.21 4.16 0.72 0.84
3 B2 1300 1300 126.68 10.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1440.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1440.4 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
1.90938 0.32677 0.27902

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 0.372
O2 0.000 1.270 -0.372
O3 0.000 -1.270 -0.372

Atom - Atom Distances (Å)
  S1 O2 O3
S11.47131.4713
O21.47132.5398
O31.47132.5398

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 119.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability