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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-609.090916
Energy at 298.15K 
HF Energy-608.786337
Nuclear repulsion energy95.310575
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 CISD/6-31G
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 708 664 11.57      
2 A1 300 281 16.01      
3 B2 746 700 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 876.9 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 822.4 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 CISD/6-31G
ABC
1.10909 0.25573 0.20781

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.462
O2 0.000 1.435 -0.491
O3 0.000 -1.435 -0.491

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.72351.7235
O21.72352.8710
O31.72352.8710

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 112.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability