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

using model chemistry: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-547.868315
Energy at 298.15K-547.869284
HF Energy-547.296903
Nuclear repulsion energy109.834024
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/6-311+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 1299 1198 41.05      
2 A1 565 521 38.20      
3 B2 1508 1390 266.67      

Unscaled Zero Point Vibrational Energy (zpe) 1686.5 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1554.6 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/6-311+G(3df,2p)
ABC
2.07457 0.35472 0.30292

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.356
O2 0.000 1.219 -0.356
O3 0.000 -1.219 -0.356

Atom - Atom Distances (Å)
  S1 O2 O3
S11.41201.4120
O21.41202.4377
O31.41202.4377

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 119.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability