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

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-165.099371
Energy at 298.15K 
HF Energy-165.099371
Nuclear repulsion energy45.683234
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 B3LYP/LANL2DZ
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 653 627 3.37 2203.43 0.32 0.48
2 A1 273 263 11.14 30.72 0.56 0.72
3 B2 656 630 20.89 40.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 790.8 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 760.1 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 B3LYP/LANL2DZ
ABC
1.08154 0.25045 0.20336

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.468
O2 0.000 1.451 -0.498
O3 0.000 -1.451 -0.498

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.74271.7427
O21.74272.9011
O31.74272.9011

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 112.681
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.672      
2 O -0.336      
3 O -0.336      


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 2.293 2.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.665 0.000 0.000
y 0.000 -26.730 0.000
z 0.000 0.000 -22.140
Traceless
 xyz
x 2.770 0.000 0.000
y 0.000 -4.827 0.000
z 0.000 0.000 2.057
Polar
3z2-r24.115
x2-y25.065
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.592 0.000 0.000
y 0.000 11.599 0.000
z 0.000 0.000 2.072


<r2> (average value of r2) Å2
<r2> 53.847
(<r2>)1/2 7.338