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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYPultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-2724.431014
Energy at 298.15K 
HF Energy-2724.431014
Nuclear repulsion energy188.167074
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 B3LYPultrafine/daug-cc-pVDZ
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 802 802 2.74 111.57 0.21 0.34
2 A1 306 306 14.34 3.21 0.71 0.83
3 B2 835 835 38.98 19.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 971.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 971.3 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 B3LYPultrafine/daug-cc-pVDZ
ABC
0.90346 0.26240 0.20334

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.284
O2 0.000 1.417 -0.621
O3 0.000 -1.417 -0.621

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.68171.6817
O21.68172.8343
O31.68172.8343

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 114.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.391      
2 O -0.695      
3 O -0.695      


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 2.675 2.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.655 0.000 0.000
y 0.000 -33.820 0.000
z 0.000 0.000 -28.533
Traceless
 xyz
x 3.521 0.000 0.000
y 0.000 -5.725 0.000
z 0.000 0.000 2.205
Polar
3z2-r24.409
x2-y26.164
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.462 0.000 0.000
y 0.000 8.109 0.000
z 0.000 0.000 4.336


<r2> (average value of r2) Å2
<r2> 59.872
(<r2>)1/2 7.738