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

using model chemistry: MP3/CEP-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 MP3/CEP-31G*
 hartrees
Energy at 0K-41.747043
Energy at 298.15K-41.747961
HF Energy-41.259679
Nuclear repulsion energy33.638206
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 MP3/CEP-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 1195 1195 34.98      
2 A1 520 520 40.69      
3 B2 1384 1384 212.53      

Unscaled Zero Point Vibrational Energy (zpe) 1549.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1549.7 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 MP3/CEP-31G*
ABC
1.87685 0.33416 0.28366

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.375
O2 0.000 1.256 -0.375
O3 0.000 -1.256 -0.375

Atom - Atom Distances (Å)
  S1 O2 O3
S11.46241.4624
O21.46242.5116
O31.46242.5116

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 118.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability