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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-2724.054417
Energy at 298.15K 
HF Energy-2723.782228
Nuclear repulsion energy191.505310
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 B2PLYP=FULLultrafine/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 830 793 3.54 1849368.00 0.33 0.50
2 A1 318 303 15.22 284.47 0.38 0.55
3 B2 980 936 2293.82 28040.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1063.6 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 1016.2 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
0.94470 0.27084 0.21049

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.278
O2 0.000 1.395 -0.608
O3 0.000 -1.395 -0.608

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65221.6522
O21.65222.7898
O31.65222.7898

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 115.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.813      
2 O -0.407      
3 O -0.407      


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 2.635 2.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.142 0.000 0.000
y 0.000 -33.212 0.000
z 0.000 0.000 -27.983
Traceless
 xyz
x 3.456 0.000 0.000
y 0.000 -5.650 0.000
z 0.000 0.000 2.194
Polar
3z2-r24.388
x2-y26.070
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.392 0.000 0.000
y 0.000 -25.901 0.000
z 0.000 0.000 3.365


<r2> (average value of r2) Å2
<r2> 58.128
(<r2>)1/2 7.624