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

using model chemistry: QCISD/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-609.786461
Energy at 298.15K 
HF Energy-609.084836
Nuclear repulsion energy111.459007
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/aug-cc-pV(T+d)Z
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 993 993 13.64      
2 A1 464 464 14.86      
3 B2 1081 1081 2138.71      

Unscaled Zero Point Vibrational Energy (zpe) 1268.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1268.9 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/aug-cc-pV(T+d)Z
ABC
1.69976 0.33637 0.28080

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.374
O2 0.000 1.252 -0.397
O3 0.000 -1.252 -0.397

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46981.4698
O21.46982.5033
O31.46982.5033

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 116.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability