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

using model chemistry: HF/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 HF/cc-pVTZ
 hartrees
Energy at 0K-609.067341
Energy at 298.15K 
HF Energy-609.067341
Nuclear repulsion energy113.996101
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 HF/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 1129 1027 23.46 132351.70 0.33 0.50
2 A1 541 492 28.78 89.66 0.28 0.43
3 B2 1307 1190 41.47 770.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1488.3 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1354.5 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 HF/cc-pVTZ
ABC
1.72325 0.35545 0.29467

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.371
O2 0.000 1.218 -0.394
O3 0.000 -1.218 -0.394

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.43811.4381
O21.43812.4352
O31.43812.4352

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 115.705
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.888      
2 O -0.444      
3 O -0.444      


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 2.308 2.308
CHELPG        
AIM 0.000 0.000 -2.345 2.345
ESP 0.000 0.000 2.382 2.382


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.255 0.000 0.000
y 0.000 -26.864 0.000
z 0.000 0.000 -21.867
Traceless
 xyz
x 3.110 0.000 0.000
y 0.000 -5.302 0.000
z 0.000 0.000 2.192
Polar
3z2-r24.384
x2-y25.608
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.724 0.000 0.000
y 0.000 12.781 0.000
z 0.000 0.000 2.326


<r2> (average value of r2) Å2
<r2> 43.118
(<r2>)1/2 6.566