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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-2724.345527
Energy at 298.15K-2724.349100
HF Energy-2724.345527
Nuclear repulsion energy190.575217
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 B3PW91/6-311G*
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 805 775 4.09      
2 A1 319 307 20.02      
3 B2 849 818 29.45      

Unscaled Zero Point Vibrational Energy (zpe) 986.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 949.7 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 B3PW91/6-311G*
ABC
0.96183 0.26554 0.20809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.275
O2 0.000 1.409 -0.602
O3 0.000 -1.409 -0.602

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65971.6597
O21.65972.8174
O31.65972.8174

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 116.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.893      
2 O -0.446      
3 O -0.446      


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 2.837 2.837
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.871 0.000 0.000
y 0.000 -33.599 0.000
z 0.000 0.000 -27.783
Traceless
 xyz
x 3.820 0.000 0.000
y 0.000 -6.272 0.000
z 0.000 0.000 2.452
Polar
3z2-r24.905
x2-y26.728
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.877 0.000 0.000
y 0.000 6.519 0.000
z 0.000 0.000 2.820


<r2> (average value of r2) Å2
<r2> 58.580
(<r2>)1/2 7.654