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

using model chemistry: wB97X-D/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-610.496486
Energy at 298.15K 
HF Energy-610.496486
Nuclear repulsion energy111.560251
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/cc-pVQZ
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 1029 1029 15.96 69.36 0.22 0.36
2 A1 475 475 16.60 4.59 0.64 0.78
3 B2 1183 1183 117.16 12.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1343.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1343.2 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/cc-pVQZ
ABC
1.69836 0.33726 0.28139

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.374
O2 0.000 1.250 -0.397
O3 0.000 -1.250 -0.397

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46851.4685
O21.46852.5000
O31.46852.5000

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 116.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.833      
2 O -0.417      
3 O -0.417      


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 1.920 1.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.423 0.000 0.000
y 0.000 -26.176 0.000
z 0.000 0.000 -21.894
Traceless
 xyz
x 2.612 0.000 0.000
y 0.000 -4.517 0.000
z 0.000 0.000 1.905
Polar
3z2-r23.811
x2-y24.753
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.138 0.000 0.000
y 0.000 5.416 0.000
z 0.000 0.000 2.798


<r2> (average value of r2) Å2
<r2> 44.365
(<r2>)1/2 6.661