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

using model chemistry: CID/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-547.872767
Energy at 298.15K 
HF Energy-547.305318
Nuclear repulsion energy109.779228
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/cc-pCVTZ
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 1312 1312 42.57      
2 A1 570 570 40.59      
3 B2 1527 1527 249.27      

Unscaled Zero Point Vibrational Energy (zpe) 1704.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1704.3 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 CID/cc-pCVTZ
ABC
2.07065 0.35445 0.30265

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.357
O2 0.000 1.219 -0.357
O3 0.000 -1.219 -0.357

Atom - Atom Distances (Å)
  S1 O2 O3
S11.41271.4127
O21.41272.4386
O31.41272.4386

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 119.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability