return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-45.053760
Energy at 298.15K 
HF Energy-45.053760
Nuclear repulsion energy30.586500
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 B3LYP/CEP-121G
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 643 626 1.85 20514.67 0.33 0.50
2 A1 230 224 14.79 50.23 0.52 0.68
3 B2 611 596 99.93 470.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 741.8 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 722.9 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 B3LYP/CEP-121G
ABC
0.74173 0.22581 0.17311

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.313
O2 0.000 1.528 -0.686
O3 0.000 -1.528 -0.686

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.82541.8254
O21.82543.0553
O31.82543.0553

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 113.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.856      
2 O -0.428      
3 O -0.428      


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 3.170 3.170
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.351 0.000 0.000
y 0.000 -31.635 0.000
z 0.000 0.000 -25.671
Traceless
 xyz
x 4.302 0.000 0.000
y 0.000 -6.624 0.000
z 0.000 0.000 2.322
Polar
3z2-r24.644
x2-y27.284
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.162 0.000 0.000
y 0.000 16.996 0.000
z 0.000 0.000 2.836


<r2> (average value of r2) Å2
<r2> 51.336
(<r2>)1/2 7.165