return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SO2 (Sulfur dioxide)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-548.404518
Energy at 298.15K-548.405425
HF Energy-548.182538
Nuclear repulsion energy107.158000
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(2df,p)
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 1132 1132 18.95 23.60 0.16 0.27
2 A1 509 509 25.91 2.81 0.67 0.80
3 B2 1353 1353 130.81 8.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1497.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1497.4 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(2df,p)
ABC
1.97452 0.33765 0.28834

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.365
O2 0.000 1.249 -0.365
O3 0.000 -1.249 -0.365

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44731.4473
O21.44732.4985
O31.44732.4985

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 119.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability