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All results from a given calculation for OClO (Chlorine 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 2B1
Energy calculated at CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-609.740924
Energy at 298.15K 
HF Energy-609.071091
Nuclear repulsion energy112.681712
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 1068 1007 21.68      
2 A1 487 460 17.69      
3 B2 1364 1286 17999.34      

Unscaled Zero Point Vibrational Energy (zpe) 1459.3 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1376.3 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/6-311+G(3df,2p)
ABC
1.74374 0.34338 0.28689

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)
Cl1 0.000 0.000 0.369
O2 0.000 1.239 -0.392
O3 0.000 -1.239 -0.392

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.45371.4537
O21.45372.4776
O31.45372.4776

picture of Chlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 O3 116.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability