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

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-547.948621
Energy at 298.15K-547.949557
HF Energy-547.293932
Nuclear repulsion energy108.492194
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/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 1209 1153 29.02      
2 A1 532 507 30.78      
3 B2 1415 1350 211.92      

Unscaled Zero Point Vibrational Energy (zpe) 1578.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1505.0 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/6-311+G(3df,2p)
ABC
2.02443 0.34609 0.29556

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.361
O2 0.000 1.234 -0.361
O3 0.000 -1.234 -0.361

Atom - Atom Distances (Å)
  S1 O2 O3
S11.42951.4295
O21.42952.4679
O31.42952.4679

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 119.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability