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

using model chemistry: B3LYPultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYPultrafine/TZVP
 hartrees
Energy at 0K-610.503386
Energy at 298.15K 
HF Energy-610.503386
Nuclear repulsion energy106.776177
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 B3LYPultrafine/TZVP
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 872 840 8.04 89.37 0.25 0.39
2 A1 412 397 20.76 6.28 0.70 0.82
3 B2 983 947 62.62 17.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1133.2 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1091.7 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 B3LYPultrafine/TZVP
ABC
1.55648 0.30892 0.25776

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.390
O2 0.000 1.306 -0.415
O3 0.000 -1.306 -0.415

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.53431.5343
O21.53432.6122
O31.53432.6122

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 116.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.673      
2 O -0.337      
3 O -0.337      


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 2.297 2.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.809 0.000 0.000
y 0.000 -27.573 0.000
z 0.000 0.000 -22.386
Traceless
 xyz
x 3.170 0.000 0.000
y 0.000 -5.476 0.000
z 0.000 0.000 2.305
Polar
3z2-r24.611
x2-y25.764
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.486 0.000 0.000
y 0.000 6.227 0.000
z 0.000 0.000 2.434


<r2> (average value of r2) Å2
<r2> 47.579
(<r2>)1/2 6.898