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

using model chemistry: ROHF/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 ROHF/6-311G**
 hartrees
Energy at 0K-2721.855113
Energy at 298.15K 
HF Energy-2721.855113
Nuclear repulsion energy197.369637
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 ROHF/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 905 826 5.69      
2 A1 381 347 34.57      
3 B2 1000 912 45.76      

Unscaled Zero Point Vibrational Energy (zpe) 1142.7 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 1042.9 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 ROHF/6-311G**
ABC
0.96510 0.29195 0.22414

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/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 1.344 -0.601
O3 0.000 -1.344 -0.601

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.60391.6039
O21.60392.6870
O31.60392.6870

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 113.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.136      
2 O -0.568      
3 O -0.568      


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 3.462 3.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.653 0.000 0.000
y 0.000 -34.721 0.002
z 0.000 0.002 -28.210
Traceless
 xyz
x 4.813 0.000 0.000
y 0.000 -7.290 0.002
z 0.000 0.002 2.477
Polar
3z2-r24.954
x2-y28.068
xy0.000
xz0.000
yz0.002


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


<r2> (average value of r2) Å2
<r2> 55.957
(<r2>)1/2 7.480