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

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-610.096138
Energy at 298.15K 
HF Energy-610.096138
Nuclear repulsion energy106.110760
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 PBEPBEultrafine/6-31G*
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 873 858 6.55 28.04 0.22 0.36
2 A1 394 388 16.30 5.78 0.68 0.81
3 B2 1008 991 62.75 8.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1137.2 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 1118.5 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 PBEPBEultrafine/6-31G*
ABC
1.70234 0.29588 0.25207

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.373
O2 0.000 1.335 -0.397
O3 0.000 -1.335 -0.397

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.54071.5407
O21.54072.6691
O31.54072.6691

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 120.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.841      
2 O -0.420      
3 O -0.420      


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 1.836 1.836
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.525 0.000 0.000
y 0.000 -26.071 0.000
z 0.000 0.000 -21.765
Traceless
 xyz
x 2.393 0.000 0.000
y 0.000 -4.426 0.000
z 0.000 0.000 2.033
Polar
3z2-r24.066
x2-y24.547
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.547 0.000 0.000
y 0.000 5.182 0.000
z 0.000 0.000 2.169


<r2> (average value of r2) Å2
<r2> 47.823
(<r2>)1/2 6.915