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

using model chemistry: TPSSh/6-31G**

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**
 hartrees
Energy at 0K-2721.822638
Energy at 298.15K 
HF Energy-2721.822638
Nuclear repulsion energy188.033746
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**
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 808 774 2.53 53.10 0.22 0.36
2 A1 307 294 15.07 4.66 0.72 0.84
3 B2 844 809 22.64 14.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 978.9 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 938.4 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**
ABC
0.91731 0.26043 0.20284

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.422 -0.617
O3 0.000 -1.422 -0.617

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.68251.6825
O21.68252.8450
O31.68252.8450

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 115.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.853      
2 O -0.426      
3 O -0.426      


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 2.513 2.513
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 2.134 0.000 0.000
y 0.000 6.337 0.000
z 0.000 0.000 3.020


<r2> (average value of r2) Å2
<r2> 59.332
(<r2>)1/2 7.703