return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at wB97X-D/6-311+G(3df,2p)
 hartrees
Energy at 0K-610.477984
Energy at 298.15K 
HF Energy-610.477984
Nuclear repulsion energy112.133633
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 wB97X-D/6-311+G(3df,2p)
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 1047 1047 17.27 70.66 0.21 0.35
2 A1 477 477 15.59 3.66 0.64 0.78
3 B2 1207 1207 133.40 11.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1365.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1365.5 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 wB97X-D/6-311+G(3df,2p)
ABC
1.72892 0.33992 0.28407

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.370
O2 0.000 1.245 -0.394
O3 0.000 -1.245 -0.394

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46081.4608
O21.46082.4902
O31.46082.4902

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 116.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.686      
2 O -0.343      
3 O -0.343      


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 1.880 1.880
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.662 0.000 0.000
y 0.000 -26.235 0.000
z 0.000 0.000 -22.142
Traceless
 xyz
x 2.527 0.000 0.000
y 0.000 -4.333 0.000
z 0.000 0.000 1.806
Polar
3z2-r23.613
x2-y24.573
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.467 0.000 0.000
y 0.000 5.572 0.000
z 0.000 0.000 3.075


<r2> (average value of r2) Å2
<r2> 44.196
(<r2>)1/2 6.648