return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-547.377342
Energy at 298.15K-547.378110
HF Energy-546.920412
Nuclear repulsion energy93.414827
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/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 914 914        
2 A1 386 386        
3 B2 1536 1536        

Unscaled Zero Point Vibrational Energy (zpe) 1418.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1418.2 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/6-31G
ABC
1.40554 0.26166 0.22059

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.433
O2 0.000 1.419 -0.433
O3 0.000 -1.419 -0.433

Atom - Atom Distances (Å)
  S1 O2 O3
S11.66251.6625
O21.66252.8383
O31.66252.8383

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 117.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability