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

using model chemistry: B1B95/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-2724.707970
Energy at 298.15K 
HF Energy-2724.707970
Nuclear repulsion energy190.654130
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 B1B95/aug-cc-pVDZ
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 850 814 3.27 125.56 0.22 0.37
2 A1 320 307 15.63 3.05 0.72 0.84
3 B2 888 851 40.40 22.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1028.9 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 985.6 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 B1B95/aug-cc-pVDZ
ABC
0.91873 0.27034 0.20888

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.396 -0.616
O3 0.000 -1.396 -0.616

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65991.6599
O21.65992.7923
O31.65992.7923

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 114.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.446      
2 O -0.723      
3 O -0.723      


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 2.707 2.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.372 0.000 0.000
y 0.000 -33.492 0.000
z 0.000 0.000 -28.375
Traceless
 xyz
x 3.562 0.000 0.000
y 0.000 -5.618 0.000
z 0.000 0.000 2.056
Polar
3z2-r24.112
x2-y26.120
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.100 0.000 0.000
y 0.000 7.722 0.000
z 0.000 0.000 4.010


<r2> (average value of r2) Å2
<r2> 58.618
(<r2>)1/2 7.656