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

using model chemistry: MP4=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-540.914668
Energy at 298.15K-540.915427
HF Energy-540.639304
Nuclear repulsion energy96.082398
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=FULL/STO-3G
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 1052 1052        
2 A1 422 422        
3 B2 1411 1411        

Unscaled Zero Point Vibrational Energy (zpe) 1442.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1442.6 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 MP4=FULL/STO-3G
ABC
1.13720 0.30553 0.24083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.481
O2 0.000 1.313 -0.481
O3 0.000 -1.313 -0.481

Atom - Atom Distances (Å)
  S1 O2 O3
S11.62841.6284
O21.62842.6266
O31.62842.6266

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 107.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability