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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-547.668056
Energy at 298.15K-547.668982
HF Energy-547.164766
Nuclear repulsion energy106.823842
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 CCD/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 1206 1141 31.67      
2 A1 526 498 42.63      
3 B2 1419 1343 172.53      

Unscaled Zero Point Vibrational Energy (zpe) 1575.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 1491.3 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 CCD/6-31G*
ABC
1.95176 0.33607 0.28670

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.358
O2 0.000 1.250 -0.358
O3 0.000 -1.250 -0.358

Atom - Atom Distances (Å)
  S1 O2 O3
S11.44041.4404
O21.44042.4999
O31.44042.4999

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 120.399
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability