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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-610.255364
Energy at 298.15K 
HF Energy-610.255364
Nuclear repulsion energy96.124558
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 mPW1PW91/6-31G
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 722 683 1.64 7946.50 0.32 0.49
2 A1 302 286 14.71 46.91 0.50 0.67
3 B2 763 722 40.34 95.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 893.2 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 845.5 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 mPW1PW91/6-31G
ABC
1.17348 0.25647 0.21047

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.450
O2 0.000 1.433 -0.478
O3 0.000 -1.433 -0.478

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.70721.7072
O21.70722.8668
O31.70722.8668

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 114.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.839      
2 O -0.419      
3 O -0.419      


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 2.316 2.316
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.974 0.000 0.000
y 0.000 -27.356 0.000
z 0.000 0.000 -22.504
Traceless
 xyz
x 2.956 0.000 0.000
y 0.000 -5.117 0.000
z 0.000 0.000 2.161
Polar
3z2-r24.322
x2-y25.382
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.037 0.000 0.000
y 0.000 13.065 0.000
z 0.000 0.000 2.086


<r2> (average value of r2) Å2
<r2> 54.918
(<r2>)1/2 7.411