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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-5217.683825
Energy at 298.15K-5217.689912
HF Energy-5217.683825
Nuclear repulsion energy362.128742
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/6-31+G**
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 514 508 3.50      
2 A1 168 166 0.18      
3 B2 534 528 32.36      

Unscaled Zero Point Vibrational Energy (zpe) 607.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 600.8 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/6-31+G**
ABC
1.11854 0.04261 0.04105

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.914
Br2 0.000 1.583 -0.104
Br3 0.000 -1.583 -0.104

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.88261.8826
Br21.88263.1664
Br31.88263.1664

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 114.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.275      
2 Br 0.137      
3 Br 0.137      


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 -0.928 0.928
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -43.136 0.000 0.000
y 0.000 -36.574 0.000
z 0.000 0.000 -42.235
Traceless
 xyz
x -3.732 0.000 0.000
y 0.000 6.111 0.000
z 0.000 0.000 -2.380
Polar
3z2-r2-4.759
x2-y2-6.562
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.831 0.000 0.000
y 0.000 11.392 0.000
z 0.000 0.000 5.203


<r2> (average value of r2) Å2
<r2> 208.300
(<r2>)1/2 14.433