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

using model chemistry: ROMP2/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 ROMP2/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-609.794656
Energy at 298.15K 
HF Energy-609.069808
Nuclear repulsion energy110.410462
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 ROMP2/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at ROMP2/aug-cc-pV(T+d)Z
ABC
1.74481 0.32550 0.27433

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.369
O2 0.000 1.272 -0.392
O3 0.000 -1.272 -0.392

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.48231.4823
O21.48232.5447
O31.48232.5447

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 118.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.197      
2 O -0.599      
3 O -0.599      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 45.482
(<r2>)1/2 6.744