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: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-547.807823
Energy at 298.15K-547.808664
HF Energy-547.209511
Nuclear repulsion energy104.651853
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 MP4/6-311G*
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 974 934        
2 A1 472 453        
3 B2 1198 1149        

Unscaled Zero Point Vibrational Energy (zpe) 1322.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1268.0 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 MP4/6-311G*
ABC
1.87853 0.32228 0.27509

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.375
O2 0.000 1.279 -0.375
O3 0.000 -1.279 -0.375

Atom - Atom Distances (Å)
  S1 O2 O3
S11.48201.4820
O21.48202.5574
O31.48202.5574

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 119.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability