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

using model chemistry: MP4/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G**
 hartrees
Energy at 0K-547.711249
Energy at 298.15K-547.712084
HF Energy-547.152107
Nuclear repulsion energy103.863163
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 975 920        
2 A1 465 439        
3 B2 1203 1136        

Unscaled Zero Point Vibrational Energy (zpe) 1321.6 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 1247.4 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 MP4/6-31G**
ABC
1.86664 0.31663 0.27071

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.376
O2 0.000 1.290 -0.376
O3 0.000 -1.290 -0.376

Atom - Atom Distances (Å)
  S1 O2 O3
S11.49301.4930
O21.49302.5801
O31.49302.5801

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 119.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability