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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-2724.441719
Energy at 298.15K-2724.445183
HF Energy-2724.441719
Nuclear repulsion energy184.581013
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 BLYP/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 710 707 1.84      
2 A1 282 281 15.04      
3 B2 751 749 31.10      

Unscaled Zero Point Vibrational Energy (zpe) 871.3 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 867.9 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 BLYP/6-311G**
ABC
0.94011 0.24559 0.19472

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.278
O2 0.000 1.465 -0.609
O3 0.000 -1.465 -0.609

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.71271.7127
O21.71272.9297
O31.71272.9297

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 117.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.811      
2 O -0.406      
3 O -0.406      


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 2.638 2.638
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.239 0.000 0.000
y 0.000 -33.583 0.000
z 0.000 0.000 -27.921
Traceless
 xyz
x 3.513 0.000 0.000
y 0.000 -6.003 0.000
z 0.000 0.000 2.490
Polar
3z2-r24.980
x2-y26.344
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.897 0.000 0.000
y 0.000 6.473 0.000
z 0.000 0.000 2.918


<r2> (average value of r2) Å2
<r2> 61.457
(<r2>)1/2 7.839