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: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3MP2
 hartrees
Energy at 0K-548.041750
Energy at 298.15K-548.037746
HF Energy-547.169006
Nuclear repulsion energy109.704007
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 HF/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 1359 1280 63.83 28.04 0.23 0.37
2 A1 592 558 61.77 2.44 0.72 0.84
3 B2 1569 1478 321.84 9.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1759.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1658.1 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 MP2=FULL/6-31G*
ABC
1.92378 0.32278 0.27640

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.370
O2 0.000 1.278 -0.370
O3 0.000 -1.278 -0.370

Atom - Atom Distances (Å)
  S1 O2 O3
S11.47671.4767
O21.47672.5555
O31.47672.5555

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 118.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability