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All results from a given calculation for OBrO (Bromine dioxide radical)

using model chemistry: PBEPBEultrafine/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2723.890184
Energy at 298.15K 
HF Energy-2723.890184
Nuclear repulsion energy186.941698
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/6-311G*
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 747 739 2.77 30.75 0.22 0.37
2 A1 292 289 15.46 6.06 0.72 0.84
3 B2 792 784 38.15 11.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 915.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 905.9 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/6-311G*
ABC
0.95702 0.25256 0.19983

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.276
O2 0.000 1.444 -0.604
O3 0.000 -1.444 -0.604

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.69131.6913
O21.69132.8889
O31.69132.8889

picture of Bromine dioxide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Br1 O3 117.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.808      
2 O -0.404      
3 O -0.404      


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 2.602 2.602
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.132 0.000 0.000
y 0.000 -33.352 0.000
z 0.000 0.000 -27.822
Traceless
 xyz
x 3.454 0.000 0.000
y 0.000 -5.875 0.000
z 0.000 0.000 2.421
Polar
3z2-r24.841
x2-y26.219
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.905 0.000 0.000
y 0.000 6.289 0.000
z 0.000 0.000 2.898


<r2> (average value of r2) Å2
<r2> 60.266
(<r2>)1/2 7.763