return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/cc-pV(D+d)Z

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/cc-pV(D+d)Z
 hartrees
Energy at 0K-610.141007
Energy at 298.15K 
HF Energy-610.141007
Nuclear repulsion energy107.507867
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/cc-pV(D+d)Z
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 882 882 10.28 26.46 0.22 0.36
2 A1 405 405 15.31 6.26 0.68 0.81
3 B2 1029 1029 74.49 8.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1158.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1158.0 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/cc-pV(D+d)Z
ABC
1.73312 0.30443 0.25894

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.370
O2 0.000 1.316 -0.393
O3 0.000 -1.316 -0.393

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.52091.5209
O21.52092.6314
O31.52092.6314

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 119.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.680      
2 O -0.340      
3 O -0.340      


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 1.797 1.797
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.325 0.000 0.000
y 0.000 -25.986 0.000
z 0.000 0.000 -21.581
Traceless
 xyz
x 2.458 0.000 0.000
y 0.000 -4.533 0.000
z 0.000 0.000 2.075
Polar
3z2-r24.150
x2-y24.661
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.302 0.000 0.000
y 0.000 4.839 0.000
z 0.000 0.000 1.993


<r2> (average value of r2) Å2
<r2> 46.838
(<r2>)1/2 6.844