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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-609.595530
Energy at 298.15K 
HF Energy-608.982051
Nuclear repulsion energy104.968027
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 QCISD(T)/aug-cc-pVDZ
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 808 790        
2 A1 381 372        
3 B2 929 908        

Unscaled Zero Point Vibrational Energy (zpe) 1058.8 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 1035.2 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 QCISD(T)/aug-cc-pVDZ
ABC
1.53126 0.29688 0.24867

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.394
O2 0.000 1.332 -0.418
O3 0.000 -1.332 -0.418

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.56011.5601
O21.56012.6646
O31.56012.6646

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 117.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability