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: QCISD(TQ)/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 QCISD(TQ)/SDD
 hartrees
Energy at 0K-547.370802
Energy at 298.15K-547.371494
HF Energy-546.969178
Nuclear repulsion energy96.053188
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 QCISD(TQ)/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 835 835        
2 A1 388 388        
3 B2 955 955        

Unscaled Zero Point Vibrational Energy (zpe) 1089.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1089.2 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 QCISD(TQ)/SDD
ABC
1.28791 0.29038 0.23696

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.452
O2 0.000 1.347 -0.452
O3 0.000 -1.347 -0.452

Atom - Atom Distances (Å)
  S1 O2 O3
S11.62271.6227
O21.62272.6942
O31.62272.6942

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 112.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability