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

using model chemistry: PBEPBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-607.003029
Energy at 298.15K 
HF Energy-607.003029
Nuclear repulsion energy94.758650
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 PBEPBE/3-21G
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 664 658 1.54 19.67 0.24 0.38
2 A1 302 300 9.61 7.39 0.71 0.83
3 B2 716 709 1.34 7.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 841.3 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 833.6 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 PBEPBE/3-21G
ABC
1.23513 0.24271 0.20285

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.438
O2 0.000 1.473 -0.466
O3 0.000 -1.473 -0.466

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.72861.7286
O21.72862.9470
O31.72862.9470

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 116.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.677      
2 O -0.339      
3 O -0.339      


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 1.801 1.801
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.729 0.000 0.000
y 0.000 -25.990 0.000
z 0.000 0.000 -22.035
Traceless
 xyz
x 2.284 0.000 0.000
y 0.000 -4.109 0.000
z 0.000 0.000 1.825
Polar
3z2-r23.650
x2-y24.262
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.839 0.000 0.000
y 0.000 5.845 0.000
z 0.000 0.000 1.798


<r2> (average value of r2) Å2
<r2> 55.995
(<r2>)1/2 7.483