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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-548.341830
Energy at 298.15K-548.342703
HF Energy-548.152832
Nuclear repulsion energy104.249195
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-pVDZ
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 1056 1012 16.70 21.22 0.18 0.30
2 A1 487 467 29.71 5.02 0.73 0.84
3 B2 1240 1188 119.41 11.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1391.1 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1333.3 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-pVDZ
ABC
1.79150 0.32356 0.27406

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.384
O2 0.000 1.276 -0.384
O3 0.000 -1.276 -0.384

Atom - Atom Distances (Å)
  S1 O2 O3
S11.48901.4890
O21.48902.5524
O31.48902.5524

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 117.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability