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

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-547.322584
Energy at 298.15K-547.323128
HF Energy-546.926383
Nuclear repulsion energy94.670948
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/6-31G
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 790 761 0.21      
2 A1 364 351 25.15      
3 B2 638 615 186.33      

Unscaled Zero Point Vibrational Energy (zpe) 896.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 863.5 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/6-31G
ABC
1.31156 0.27735 0.22894

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.448
O2 0.000 1.378 -0.448
O3 0.000 -1.378 -0.448

Atom - Atom Distances (Å)
  S1 O2 O3
S11.64431.6443
O21.64432.7568
O31.64432.7568

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 113.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability