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

using model chemistry: M06-2X/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at M06-2X/TZVP
 hartrees
Energy at 0K-2724.412938
Energy at 298.15K 
HF Energy-2724.412938
Nuclear repulsion energy193.042877
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 M06-2X/TZVP
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 858 812 5.59 276.68 0.28 0.43
2 A1 328 311 22.28 3.73 0.73 0.85
3 B2 911 862 43.39 35.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1048.5 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 992.1 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 M06-2X/TZVP
ABC
0.91782 0.27993 0.21450

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.372 -0.616
O3 0.000 -1.372 -0.616

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.63991.6399
O21.63992.7441
O31.63992.7441

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 113.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.803      
2 O -0.401      
3 O -0.401      


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 3.100 3.100
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.169 0.000 0.000
y 0.000 -34.390 0.000
z 0.000 0.000 -28.445
Traceless
 xyz
x 4.249 0.000 0.000
y 0.000 -6.584 0.000
z 0.000 0.000 2.335
Polar
3z2-r24.670
x2-y27.221
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.966 0.000 0.000
y 0.000 7.558 0.000
z 0.000 0.000 3.198


<r2> (average value of r2) Å2
<r2> 57.719
(<r2>)1/2 7.597