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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-610.229694
Energy at 298.15K 
HF Energy-610.229694
Nuclear repulsion energy110.541146
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/aug-cc-pVTZ
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 997 959 12.68 80.13 0.20 0.34
2 A1 459 441 14.88 3.70 0.63 0.77
3 B2 1142 1098 108.36 11.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1298.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 1248.9 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/aug-cc-pVTZ
ABC
1.66542 0.33126 0.27630

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.377
O2 0.000 1.261 -0.401
O3 0.000 -1.261 -0.401

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.48211.4821
O21.48212.5225
O31.48212.5225

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 116.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.113      
2 O -0.556      
3 O -0.556      


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 1.910 1.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.758 0.000 0.000
y 0.000 -26.385 0.000
z 0.000 0.000 -22.231
Traceless
 xyz
x 2.550 0.000 0.000
y 0.000 -4.390 0.000
z 0.000 0.000 1.840
Polar
3z2-r23.680
x2-y24.627
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.600 0.000 0.000
y 0.000 5.930 0.000
z 0.000 0.000 3.222


<r2> (average value of r2) Å2
<r2> 45.098
(<r2>)1/2 6.715