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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-164.057230
Energy at 298.15K 
HF Energy-164.057230
Nuclear repulsion energy46.356398
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/LANL2DZ
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 621 559 33.45 47.35 0.15 0.26
2 A1 273 245 8.35 11.76 0.74 0.85
3 B2 828 745 206.06 8.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 860.7 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 774.5 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/LANL2DZ
ABC
0.99734 0.26702 0.21063

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.488
O2 0.000 1.405 -0.518
O3 0.000 -1.405 -0.518

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.72781.7278
O21.72782.8097
O31.72782.8097

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 108.795
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.654      
2 O -0.327      
3 O -0.327      


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 2.065 2.065
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.889 0.000 0.000
y 0.000 -26.300 0.000
z 0.000 0.000 -22.501
Traceless
 xyz
x 2.512 0.000 0.000
y 0.000 -4.104 0.000
z 0.000 0.000 1.593
Polar
3z2-r23.185
x2-y24.411
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.523 0.000 0.000
y 0.000 4.166 0.000
z 0.000 0.000 2.415


<r2> (average value of r2) Å2
<r2> 52.255
(<r2>)1/2 7.229