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

using model chemistry: PBE1PBE/aug-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 PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-2723.947736
Energy at 298.15K 
HF Energy-2723.947736
Nuclear repulsion energy190.419895
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/aug-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 851 818 3.34 133.14 0.23 0.37
2 A1 321 309 15.37 2.96 0.72 0.84
3 B2 889 854 39.92 23.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1030.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 990.6 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/aug-cc-pVDZ
ABC
0.91620 0.26971 0.20837

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.398 -0.617
O3 0.000 -1.398 -0.617

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.66201.6620
O21.66202.7956
O31.66202.7956

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 114.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.469      
2 O -0.734      
3 O -0.734      


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 2.684 2.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.467 0.000 0.000
y 0.000 -33.522 0.000
z 0.000 0.000 -28.459
Traceless
 xyz
x 3.524 0.000 0.000
y 0.000 -5.559 0.000
z 0.000 0.000 2.035
Polar
3z2-r24.070
x2-y26.055
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.127 0.000 0.000
y 0.000 7.800 0.000
z 0.000 0.000 4.039


<r2> (average value of r2) Å2
<r2> 58.760
(<r2>)1/2 7.665