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

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-2710.544239
Energy at 298.15K 
HF Energy-2710.415117
Nuclear repulsion energy178.978349
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 B2PLYP/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 700 700 0.43 980.99 0.35 0.52
2 A1 282 282 15.34 26.83 0.50 0.67
3 B2 720 720 183.70 4.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 850.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 850.8 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 B2PLYP/3-21G
ABC
0.84818 0.23422 0.18354

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.293
O2 0.000 1.500 -0.641
O3 0.000 -1.500 -0.641

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.76721.7672
O21.76722.9999
O31.76722.9999

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 116.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.962      
2 O -0.481      
3 O -0.481      


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 2.861 2.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.763 0.000 0.000
y 0.000 -33.718 0.000
z 0.000 0.000 -27.963
Traceless
 xyz
x 4.078 0.000 0.000
y 0.000 -6.356 0.000
z 0.000 0.000 2.278
Polar
3z2-r24.556
x2-y26.955
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.891 0.000 0.000
y 0.000 0.532 0.000
z 0.000 0.000 2.008


<r2> (average value of r2) Å2
<r2> 63.996
(<r2>)1/2 8.000