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

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-2721.973570
Energy at 298.15K-2721.977329
HF Energy-2721.973570
Nuclear repulsion energy199.536810
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 HF/Def2TZVPP
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 986 894 7.58      
2 A1 404 367 27.59      
3 B2 1070 970 193.74      

Unscaled Zero Point Vibrational Energy (zpe) 1230.3 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 1115.1 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 HF/Def2TZVPP
ABC
0.94830 0.30311 0.22969

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.278
O2 0.000 1.313 -0.609
O3 0.000 -1.313 -0.609

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.58481.5848
O21.58482.6269
O31.58482.6269

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 111.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.026      
2 O -0.513      
3 O -0.513      


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 3.141 3.141
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.807 0.000 0.000
y 0.000 -33.956 0.000
z 0.000 0.000 -28.244
Traceless
 xyz
x 4.293 0.000 0.000
y 0.000 -6.431 0.000
z 0.000 0.000 2.138
Polar
3z2-r24.276
x2-y27.149
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.407 0.000 0.000
y 0.000 -1.682 0.000
z 0.000 0.000 3.326


<r2> (average value of r2) Å2
<r2> 54.923
(<r2>)1/2 7.411