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

using model chemistry: ROMP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-2720.216546
Energy at 298.15K 
HF Energy-2719.565049
Nuclear repulsion energy193.934383
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 ROMP2/6-31G(2df,p)
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 940 940        
2 A1 347 347        
3 B2 948 948        

Unscaled Zero Point Vibrational Energy (zpe) 1117.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1117.6 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 ROMP2/6-31G(2df,p)
ABC
0.95770 0.27895 0.21603

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.276
O2 0.000 1.374 -0.603
O3 0.000 -1.374 -0.603

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.63171.6317
O21.63172.7489
O31.63172.7489

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 114.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.281      
2 O -0.640      
3 O -0.640      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 57.158
(<r2>)1/2 7.560