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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-609.733737
Energy at 298.15K 
HF Energy-609.065116
Nuclear repulsion energy111.385071
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/cc-pVTZ
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 1037 969 17.35      
2 A1 478 446 20.33      
3 B2 1288 1203 9237.48      

Unscaled Zero Point Vibrational Energy (zpe) 1401.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1308.5 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 CCD/cc-pVTZ
ABC
1.68146 0.33695 0.28070

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.376
O2 0.000 1.251 -0.399
O3 0.000 -1.251 -0.399

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.47111.4711
O21.47112.5012
O31.47112.5012

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 116.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability