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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2722.149670
Energy at 298.15K 
HF Energy-2722.149670
Nuclear repulsion energy193.179680
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/6-31G(2df,p)
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 879 848 3.77 55.61 0.20 0.34
2 A1 340 328 14.05 3.16 0.71 0.83
3 B2 930 897 33.09 14.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1074.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1036.5 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/6-31G(2df,p)
ABC
0.92511 0.27962 0.21472

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.281
O2 0.000 1.373 -0.614
O3 0.000 -1.373 -0.614

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.63861.6386
O21.63862.7456
O31.63862.7456

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 113.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.870      
2 O -0.435      
3 O -0.435      


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 2.398 2.398
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.779 0.000 0.000
y 0.000 -32.320 0.000
z 0.000 0.000 -27.705
Traceless
 xyz
x 3.234 0.000 0.000
y 0.000 -5.079 0.000
z 0.000 0.000 1.845
Polar
3z2-r23.690
x2-y25.542
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.735 0.000 0.000
y 0.000 6.025 0.000
z 0.000 0.000 3.481


<r2> (average value of r2) Å2
<r2> 57.016
(<r2>)1/2 7.551