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

using model chemistry: PBE1PBE/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 PBE1PBE/3-21G*
 hartrees
Energy at 0K-2710.981905
Energy at 298.15K 
HF Energy-2710.981905
Nuclear repulsion energy187.791533
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 PBE1PBE/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 841 807 0.84 91.50 0.26 0.42
2 A1 307 295 16.80 4.04 0.75 0.85
3 B2 897 861 1.69 21.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1022.4 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 981.3 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 PBE1PBE/3-21G*
ABC
0.91988 0.25925 0.20225

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.281
O2 0.000 1.426 -0.616
O3 0.000 -1.426 -0.616

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.68461.6846
O21.68462.8514
O31.68462.8514

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 115.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.781      
2 O -0.391      
3 O -0.391      


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 2.604 2.604
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.404 0.000 0.000
y 0.000 -32.300 0.000
z 0.000 0.000 -27.278
Traceless
 xyz
x 3.385 0.000 0.000
y 0.000 -5.459 0.000
z 0.000 0.000 2.074
Polar
3z2-r24.149
x2-y25.896
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.646 0.000 0.000
y 0.000 5.929 0.000
z 0.000 0.000 2.497


<r2> (average value of r2) Å2
<r2> 59.264
(<r2>)1/2 7.698