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

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-2693.542092
Energy at 298.15K 
HF Energy-2693.542092
Nuclear repulsion energy169.738533
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 PBEPBE/STO-3G
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 670 612 7.55 10.93 0.21 0.35
2 A1 224 205 3.98 4.55 0.71 0.83
3 B2 577 527 0.69 4.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 735.4 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 671.9 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 PBEPBE/STO-3G
ABC
0.57722 0.23755 0.16829

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.355
O2 0.000 1.489 -0.777
O3 0.000 -1.489 -0.777

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.87121.8712
O21.87122.9788
O31.87122.9788

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 105.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.390      
2 O -0.195      
3 O -0.195      


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 1.576 1.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.607 0.000 0.000
y 0.000 -27.903 0.000
z 0.000 0.000 -25.528
Traceless
 xyz
x 2.109 0.000 0.000
y 0.000 -2.836 0.000
z 0.000 0.000 0.727
Polar
3z2-r21.454
x2-y23.296
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.339 0.000 0.000
y 0.000 4.272 0.000
z 0.000 0.000 1.437


<r2> (average value of r2) Å2
<r2> 65.829
(<r2>)1/2 8.113