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

using model chemistry: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-547.804157
Energy at 298.15K-547.804955
HF Energy-547.186943
Nuclear repulsion energy101.917198
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 MP4/6-31G*
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 974 952        
2 A1 466 455        
3 B2 1203 1175        

Unscaled Zero Point Vibrational Energy (zpe) 1321.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 1290.7 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/aug-cc-pVDZ
ABC
1.71129 0.30929 0.26195

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.392
O2 0.000 1.305 -0.392
O3 0.000 -1.305 -0.392

Atom - Atom Distances (Å)
  S1 O2 O3
S11.52311.5231
O21.52312.6106
O31.52312.6106

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 117.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability