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

using model chemistry: PBE1PBE/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2721.451788
Energy at 298.15K 
HF Energy-2721.451788
Nuclear repulsion energy190.473976
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/6-31G*
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 856 813 3.38 90.50 0.24 0.39
2 A1 326 309 17.32 4.07 0.73 0.85
3 B2 898 853 21.59 20.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1039.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 988.1 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 PBE1PBE/6-31G*
ABC
0.92026 0.26947 0.20844

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.281
O2 0.000 1.398 -0.616
O3 0.000 -1.398 -0.616

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.66141.6614
O21.66142.7968
O31.66142.7968

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 114.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.890      
2 O -0.445      
3 O -0.445      


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 2.637 2.637
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.844 0.000 0.000
y 0.000 -32.592 0.000
z 0.000 0.000 -27.634
Traceless
 xyz
x 3.270 0.000 0.000
y 0.000 -5.353 0.000
z 0.000 0.000 2.083
Polar
3z2-r24.167
x2-y25.749
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.122 0.000 0.000
y 0.000 6.412 0.000
z 0.000 0.000 2.984


<r2> (average value of r2) Å2
<r2> 58.253
(<r2>)1/2 7.632