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

using model chemistry: B2PLYP/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 B2PLYP/6-311G**
 hartrees
Energy at 0K-610.205595
Energy at 298.15K 
HF Energy-610.007902
Nuclear repulsion energy107.096132
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 B2PLYP/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 861 861 7.99 486120.00 0.33 0.50
2 A1 402 402 21.55 1261.57 0.31 0.47
3 B2 994 994 641.79 2512.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1128.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1128.7 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 B2PLYP/6-311G**
ABC
1.67985 0.30416 0.25753

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.316 -0.399
O3 0.000 -1.316 -0.399

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.52751.5275
O21.52752.6325
O31.52752.6325

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 119.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.799      
2 O -0.400      
3 O -0.400      


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 2.155 2.155
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.742 0.000 0.000
y 0.000 -27.435 0.000
z 0.000 0.000 -22.063
Traceless
 xyz
x 3.006 0.000 0.000
y 0.000 -5.532 0.000
z 0.000 0.000 2.526
Polar
3z2-r25.052
x2-y25.692
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.301 0.000 0.000
y 0.000 -14.019 0.000
z 0.000 0.000 2.080


<r2> (average value of r2) Å2
<r2> 47.502
(<r2>)1/2 6.892