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

using model chemistry: CCD/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 CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-547.937344
Energy at 298.15K-547.938295
HF Energy-547.295312
Nuclear repulsion energy109.018753
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/6-311+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 1252 1180 33.84      
2 A1 545 514 33.82      
3 B2 1463 1380 235.20      

Unscaled Zero Point Vibrational Energy (zpe) 1629.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1537.0 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 CCD/6-311+G(3df,2p)
ABC
2.05216 0.34907 0.29832

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.358
O2 0.000 1.229 -0.358
O3 0.000 -1.229 -0.358

Atom - Atom Distances (Å)
  S1 O2 O3
S11.42241.4224
O21.42242.4574
O31.42242.4574

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 119.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability