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=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-548.205874
Energy at 298.15K-548.206752
HF Energy-547.286872
Nuclear repulsion energy106.606666
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/6-311+G(3df,2p)
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 1057 1057        
2 A1 488 488        
3 B2 1282 1282        

Unscaled Zero Point Vibrational Energy (zpe) 1413.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1413.3 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/6-311+G(3df,2p)
ABC
1.96869 0.33348 0.28517

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.366
O2 0.000 1.257 -0.366
O3 0.000 -1.257 -0.366

Atom - Atom Distances (Å)
  S1 O2 O3
S11.45461.4546
O21.45462.5141
O31.45462.5141

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 119.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability