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

using model chemistry: CISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-547.705801
Energy at 298.15K-547.706757
HF Energy-547.223411
Nuclear repulsion energy108.487760
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/6-311G**
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 1257 1257 43.45      
2 A1 553 553 52.03      
3 B2 1463 1463 234.33      

Unscaled Zero Point Vibrational Energy (zpe) 1636.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1636.3 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 CISD/6-311G**
ABC
1.99953 0.34729 0.29590

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.363
O2 0.000 1.232 -0.363
O3 0.000 -1.232 -0.363

Atom - Atom Distances (Å)
  S1 O2 O3
S11.42991.4299
O21.42992.4636
O31.42992.4636

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 118.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability