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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-41.399752
Energy at 298.15K-41.400531
HF Energy-41.021932
Nuclear repulsion energy30.075573
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 MP2/CEP-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 952 920 0.48 121.15 0.29 0.45
2 A1 388 375 24.26 26.20 0.56 0.72
3 B2 1636 1581 612.09 1655.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1487.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1437.6 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/CEP-31G
ABC
1.26404 0.28033 0.22945

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.457
O2 0.000 1.371 -0.457
O3 0.000 -1.371 -0.457

Atom - Atom Distances (Å)
  S1 O2 O3
S11.64741.6474
O21.64742.7421
O31.64742.7421

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 112.666
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability