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

using model chemistry: B97D3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B97D3/cc-pVDZ
 hartrees
Energy at 0K-610.394956
Energy at 298.15K 
HF Energy-610.394956
Nuclear repulsion energy105.259204
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 B97D3/cc-pVDZ
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 836 829 5.93 28.65 0.22 0.36
2 A1 386 382 15.64 6.65 0.68 0.81
3 B2 940 932 54.39 9.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1080.9 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 1071.7 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 B97D3/cc-pVDZ
ABC
1.60811 0.29460 0.24899

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.384
O2 0.000 1.337 -0.408
O3 0.000 -1.337 -0.408

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.55441.5544
O21.55442.6749
O31.55442.6749

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 118.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.702      
2 O -0.351      
3 O -0.351      


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 1.966 1.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.277 0.000 0.000
y 0.000 -26.077 0.000
z 0.000 0.000 -21.514
Traceless
 xyz
x 2.518 0.000 0.000
y 0.000 -4.682 0.000
z 0.000 0.000 2.163
Polar
3z2-r24.327
x2-y24.800
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.283 0.000 0.000
y 0.000 5.188 0.000
z 0.000 0.000 2.026


<r2> (average value of r2) Å2
<r2> 48.130
(<r2>)1/2 6.938