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

using model chemistry: B1B95/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B1B95/CEP-31G*
 hartrees
Energy at 0K-46.606035
Energy at 298.15K-46.606865
Nuclear repulsion energy36.413142
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 B1B95/CEP-31G*
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 939 899 8.88      
2 A1 414 397 20.39      
3 B2 1068 1022 65.49      

Unscaled Zero Point Vibrational Energy (zpe) 1210.5 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 1158.7 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 B1B95/CEP-31G*
ABC
1.61955 0.30876 0.25932

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.383
O2 0.000 1.306 -0.407
O3 0.000 -1.306 -0.407

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.52641.5264
O21.52642.6128
O31.52642.6128

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 117.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.626      
2 O -0.313      
3 O -0.313      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.190 2.190
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.929 0.000 0.000
y 0.000 -26.213 0.000
z 0.000 0.000 -21.290
Traceless
 xyz
x 2.822 0.000 0.000
y 0.000 -5.103 0.000
z 0.000 0.000 2.281
Polar
3z2-r24.562
x2-y25.284
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.330 0.000 0.000
y 0.000 5.703 0.000
z 0.000 0.000 2.201


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000