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

using model chemistry: PBEPBEultrafine/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-610.120276
Energy at 298.15K 
HF Energy-610.120276
Nuclear repulsion energy105.067762
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 PBEPBEultrafine/cc-pVDZ
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 846 841 5.82 26.42 0.21 0.35
2 A1 383 381 15.07 6.58 0.68 0.81
3 B2 956 950 57.09 9.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1092.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 1085.7 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 PBEPBEultrafine/cc-pVDZ
ABC
1.61154 0.29303 0.24795

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.384
O2 0.000 1.341 -0.408
O3 0.000 -1.341 -0.408

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.55711.5571
O21.55712.6820
O31.55712.6820

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 118.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.685      
2 O -0.343      
3 O -0.343      


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 1.917 1.917
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.436 0.000 0.000
y 0.000 -26.129 0.000
z 0.000 0.000 -21.650
Traceless
 xyz
x 2.453 0.000 0.000
y 0.000 -4.587 0.000
z 0.000 0.000 2.133
Polar
3z2-r24.266
x2-y24.693
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.288 0.000 0.000
y 0.000 5.146 0.000
z 0.000 0.000 2.033


<r2> (average value of r2) Å2
<r2> 48.344
(<r2>)1/2 6.953