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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-608.937863
Energy at 298.15K 
HF Energy-608.937863
Nuclear repulsion energy112.075721
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/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 1068 964 16.32 129237.90 0.33 0.50
2 A1 508 458 37.29 55.19 0.25 0.39
3 B2 1277 1153 288.52 8.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1426.4 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1287.5 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/6-31G**
ABC
1.72198 0.33989 0.28386

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.371
O2 0.000 1.245 -0.394
O3 0.000 -1.245 -0.394

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46161.4616
O21.46162.4903
O31.46162.4903

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 116.835
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.141      
2 O -0.570      
3 O -0.570      


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 2.528 2.528
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.325 0.000 0.000
y 0.000 -27.346 0.000
z 0.000 0.000 -21.889
Traceless
 xyz
x 3.293 0.000 0.000
y 0.000 -5.739 0.000
z 0.000 0.000 2.447
Polar
3z2-r24.893
x2-y26.021
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.513 0.000 0.000
y 0.000 -6.637 0.000
z 0.000 0.000 2.008


<r2> (average value of r2) Å2
<r2> 44.326
(<r2>)1/2 6.658