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

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-2724.469313
Energy at 298.15K-2724.472938
HF Energy-2724.469313
Nuclear repulsion energy192.963080
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 B3PW91/cc-pVTZ
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 859 826 4.79      
2 A1 332 319 16.08      
3 B2 904 869 44.52      

Unscaled Zero Point Vibrational Energy (zpe) 1047.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1007.3 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 B3PW91/cc-pVTZ
ABC
0.93343 0.27779 0.21408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.377 -0.611
O3 0.000 -1.377 -0.611

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.64021.6402
O21.64022.7546
O31.64022.7546

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 114.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.838      
2 O -0.419      
3 O -0.419      


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 2.700 2.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.863 0.000 0.000
y 0.000 -32.989 0.000
z 0.000 0.000 -27.767
Traceless
 xyz
x 3.515 0.000 0.000
y 0.000 -5.674 0.000
z 0.000 0.000 2.159
Polar
3z2-r24.318
x2-y26.126
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.409 0.000 0.000
y 0.000 6.493 0.000
z 0.000 0.000 3.365


<r2> (average value of r2) Å2
<r2> 57.306
(<r2>)1/2 7.570