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

using model chemistry: MP3/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP3/cc-pCVDZ
 hartrees
Energy at 0K-609.487645
Energy at 298.15K 
HF Energy-608.960358
Nuclear repulsion energy108.501489
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 MP3/cc-pCVDZ
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 930 930 10.34      
2 A1 443 443 24.91      
3 B2 1095 1095 277.90      

Unscaled Zero Point Vibrational Energy (zpe) 1234.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1234.1 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 MP3/cc-pCVDZ
ABC
1.61253 0.31864 0.26607

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.384
O2 0.000 1.286 -0.408
O3 0.000 -1.286 -0.408

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.50981.5098
O21.50982.5720
O31.50982.5720

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 116.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability