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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-2694.099067
Energy at 298.15K 
HF Energy-2694.099067
Nuclear repulsion energy173.480674
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 M06-2X/STO-3G
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 756 756 16.74 119024.80 0.33 0.50
2 A1 241 241 4.57 1831.16 0.35 0.52
3 B2 791 791 198.98 3.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 893.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 893.9 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 M06-2X/STO-3G
ABC
0.54160 0.26357 0.17729

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.367
O2 0.000 1.414 -0.802
O3 0.000 -1.414 -0.802

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.83491.8349
O21.83492.8280
O31.83492.8280

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 100.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.422      
2 O -0.211      
3 O -0.211      


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 1.740 1.740
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.517 0.000 0.000
y 0.000 -28.019 0.000
z 0.000 0.000 -25.862
Traceless
 xyz
x 2.424 0.000 0.000
y 0.000 -2.829 0.000
z 0.000 0.000 0.405
Polar
3z2-r20.811
x2-y23.502
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.362 0.000 0.000
y 0.000 -23.101 0.000
z 0.000 0.000 1.497


<r2> (average value of r2) Å2
<r2> 63.326
(<r2>)1/2 7.958