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

using model chemistry: MP2=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2=FULL/cc-pCVTZ
 hartrees
Energy at 0K-610.211649
Energy at 298.15K 
HF Energy-609.078097
Nuclear repulsion energy111.227002
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 MP2=FULL/cc-pCVTZ
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 1028 977 18.50 0.00 0.33 0.50
2 A1 452 430 15.80 0.00 0.33 0.50
3 B2 1876 1784 416903.90 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1677.9 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 1595.8 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 MP2=FULL/cc-pCVTZ
ABC
1.77686 0.32998 0.27830

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.365
O2 0.000 1.264 -0.388
O3 0.000 -1.264 -0.388

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.47131.4713
O21.47132.5274
O31.47132.5274

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 118.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability