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

using model chemistry: PBE1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBE1PBE/6-311G**
 hartrees
Energy at 0K-610.158359
Energy at 298.15K 
HF Energy-610.158359
Nuclear repulsion energy108.944702
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 PBE1PBE/6-311G**
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 934 896 11.24 79.78 0.26 0.41
2 A1 436 418 23.94 5.97 0.71 0.83
3 B2 1069 1025 70.14 15.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1219.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1169.6 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 PBE1PBE/6-311G**
ABC
1.67724 0.31814 0.26742

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.376
O2 0.000 1.287 -0.400
O3 0.000 -1.287 -0.400

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.50271.5027
O21.50272.5740
O31.50272.5740

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 117.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.825      
2 O -0.412      
3 O -0.412      


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 2.218 2.218
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.526 0.000 0.000
y 0.000 -27.295 0.000
z 0.000 0.000 -21.900
Traceless
 xyz
x 3.072 0.000 0.000
y 0.000 -5.582 0.000
z 0.000 0.000 2.511
Polar
3z2-r25.021
x2-y25.769
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.319 0.000 0.000
y 0.000 5.443 0.000
z 0.000 0.000 2.058


<r2> (average value of r2) Å2
<r2> 46.185
(<r2>)1/2 6.796