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All results from a given calculation for BrOBr (Bromine oxide)

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-5222.537668
Energy at 298.15K-5222.543719
HF Energy-5222.537668
Nuclear repulsion energy358.501194
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/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 497 492 1.58      
2 A1 165 164 0.25      
3 B2 502 498 47.60      

Unscaled Zero Point Vibrational Energy (zpe) 582.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 576.9 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/6-311G**
ABC
1.11972 0.04163 0.04014

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.914
Br2 0.000 1.602 -0.104
Br3 0.000 -1.602 -0.104

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.89791.8979
Br21.89793.2034
Br31.89793.2034

picture of Bromine oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 O1 Br3 115.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.399      
2 Br 0.200      
3 Br 0.200      


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 -1.103 1.103
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.724 0.000 0.000
y 0.000 -35.849 0.000
z 0.000 0.000 -41.913
Traceless
 xyz
x -3.844 0.000 0.000
y 0.000 6.470 0.000
z 0.000 0.000 -2.626
Polar
3z2-r2-5.252
x2-y2-6.875
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.964 0.000 0.000
y 0.000 10.353 0.000
z 0.000 0.000 3.814


<r2> (average value of r2) Å2
<r2> 212.107
(<r2>)1/2 14.564