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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-547.295999
Energy at 298.15K-547.296781
HF Energy-546.934599
Nuclear repulsion energy97.103306
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 956 918 2.53      
2 A1 411 394 33.76      
3 B2 1197 1148 26.96      

Unscaled Zero Point Vibrational Energy (zpe) 1281.8 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1229.9 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
1.33586 0.29517 0.24175

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 0.444
O2 0.000 1.336 -0.444
O3 0.000 -1.336 -0.444

Atom - Atom Distances (Å)
  S1 O2 O3
S11.60451.6045
O21.60452.6723
O31.60452.6723

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 112.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability