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: CISD/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/SDD
 hartrees
Energy at 0K-547.305573
Energy at 298.15K-547.306362
HF Energy-546.977834
Nuclear repulsion energy98.627651
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 CISD/SDD
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 960 885 4.84      
2 A1 432 398 39.48      
3 B2 1101 1015 62.34      

Unscaled Zero Point Vibrational Energy (zpe) 1246.2 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1148.7 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 CISD/SDD
ABC
1.37936 0.30441 0.24938

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.437
O2 0.000 1.316 -0.437
O3 0.000 -1.316 -0.437

Atom - Atom Distances (Å)
  S1 O2 O3
S11.57971.5797
O21.57972.6314
O31.57972.6314

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 112.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability