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

using model chemistry: CID/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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-547.864106
Energy at 298.15K-547.865078
HF Energy-547.297089
Nuclear repulsion energy109.958896
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 CID/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 1308 1208 42.10      
2 A1 568 525 38.89      
3 B2 1518 1402 272.81      

Unscaled Zero Point Vibrational Energy (zpe) 1696.5 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1567.5 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 CID/6-311+G(3df,2p)
ABC
2.08062 0.35546 0.30359

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.218 -0.356
O3 0.000 -1.218 -0.356

Atom - Atom Distances (Å)
  S1 O2 O3
S11.41041.4104
O21.41042.4352
O31.41042.4352

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 119.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability