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

using model chemistry: M06-2X/3-21G

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/3-21G
 hartrees
Energy at 0K-2711.138925
Energy at 298.15K 
HF Energy-2711.138925
Nuclear repulsion energy181.651935
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/3-21G
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 738 708 4.80 0.00 0.33 0.50
2 A1 295 283 18.26 0.00 0.33 0.50
3 B2 1879 1802 651504.80 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1456.4 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1396.2 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 M06-2X/3-21G
ABC
0.78151 0.25179 0.19043

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.305
O2 0.000 1.447 -0.668
O3 0.000 -1.447 -0.668

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.74371.7437
O21.74372.8934
O31.74372.8934

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 112.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.055      
2 O -0.528      
3 O -0.528      


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 3.226 3.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.688 0.000 0.000
y 0.000 -34.082 0.000
z 0.000 0.000 -28.297
Traceless
 xyz
x 4.501 0.000 0.000
y 0.000 -6.589 0.000
z 0.000 0.000 2.088
Polar
3z2-r24.176
x2-y27.393
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.978 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 2.193


<r2> (average value of r2) Å2
<r2> 62.435
(<r2>)1/2 7.902