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

using model chemistry: TPSSh/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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2722.033351
Energy at 298.15K 
HF Energy-2722.033351
Nuclear repulsion energy193.015904
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 TPSSh/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 879 848 3.68 46.77 0.19 0.32
2 A1 335 324 12.93 3.31 0.70 0.82
3 B2 929 896 36.22 12.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1071.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1033.8 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 TPSSh/6-31G(2df,p)
ABC
0.93114 0.27826 0.21424

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.280
O2 0.000 1.376 -0.612
O3 0.000 -1.376 -0.612

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.63991.6399
O21.63992.7523
O31.63992.7523

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 114.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.906      
2 O -0.453      
3 O -0.453      


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 2.288 2.288
CHELPG        
AIM        
ESP        


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 2.786 0.000 0.000
y 0.000 6.005 0.000
z 0.000 0.000 3.529


<r2> (average value of r2) Å2
<r2> 57.024
(<r2>)1/2 7.551