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

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-5219.708904
Energy at 298.15K-5219.715267
HF Energy-5219.708904
Nuclear repulsion energy380.304031
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 HF/aug-cc-pVQZ
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 613 556 7.80      
2 A1 209 189 0.11      
3 B2 840 763 45.02      

Unscaled Zero Point Vibrational Energy (zpe) 830.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 754.4 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 HF/aug-cc-pVQZ
ABC
1.31966 0.04655 0.04496

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.842
Br2 0.000 1.515 -0.096
Br3 0.000 -1.515 -0.096

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.78161.7816
Br21.78163.0296
Br31.78163.0296

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 116.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.798      
2 Br 0.399      
3 Br 0.399      


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 -0.893 0.893
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.593 0.000 0.000
y 0.000 -36.819 0.000
z 0.000 0.000 -42.398
Traceless
 xyz
x -2.985 0.000 0.000
y 0.000 5.677 0.000
z 0.000 0.000 -2.692
Polar
3z2-r2-5.384
x2-y2-5.774
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.590 0.000 0.000
y 0.000 10.000 0.000
z 0.000 0.000 5.830


<r2> (average value of r2) Å2
<r2> 192.295
(<r2>)1/2 13.867