return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-2721.620428
Energy at 298.15K 
HF Energy-2721.620428
Nuclear repulsion energy191.182772
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 PBEPBEultrafine/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 847 838 3.33 30.00 0.17 0.29
2 A1 321 318 11.13 3.61 0.69 0.81
3 B2 899 890 42.88 9.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1033.6 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1022.9 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 PBEPBEultrafine/6-31G(2df,p)
ABC
0.92595 0.27161 0.21001

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.281
O2 0.000 1.393 -0.614
O3 0.000 -1.393 -0.614

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65531.6553
O21.65532.7858
O31.65532.7858

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 114.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.801      
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 2.185 2.185
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.875 0.000 0.000
y 0.000 -31.902 0.000
z 0.000 0.000 -27.617
Traceless
 xyz
x 2.884 0.000 0.000
y 0.000 -4.656 0.000
z 0.000 0.000 1.772
Polar
3z2-r23.543
x2-y25.027
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.806 0.000 0.000
y 0.000 5.874 0.000
z 0.000 0.000 3.567


<r2> (average value of r2) Å2
<r2> 57.812
(<r2>)1/2 7.603