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

using model chemistry: BLYP/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2721.960016
Energy at 298.15K-2721.963494
HF Energy-2721.960016
Nuclear repulsion energy183.949079
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/6-31G*
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 739 733 1.62      
2 A1 285 283 12.69      
3 B2 773 767 27.42      

Unscaled Zero Point Vibrational Energy (zpe) 898.6 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 891.3 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/6-31G*
ABC
0.90166 0.24686 0.19380

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.286
O2 0.000 1.442 -0.625
O3 0.000 -1.442 -0.625

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.70521.7052
O21.70522.8837
O31.70522.8837

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 115.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.792      
2 O -0.396      
3 O -0.396      


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 2.431 2.431
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.022 0.000 0.000
y 0.000 -32.447 0.000
z 0.000 0.000 -27.608
Traceless
 xyz
x 3.005 0.000 0.000
y 0.000 -5.132 0.000
z 0.000 0.000 2.127
Polar
3z2-r24.254
x2-y25.424
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.141 0.000 0.000
y 0.000 6.243 0.000
z 0.000 0.000 3.062


<r2> (average value of r2) Å2
<r2> 61.303
(<r2>)1/2 7.830