return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-5222.715760
Energy at 298.15K-5222.721864
HF Energy-5222.715760
Nuclear repulsion energy365.016867
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/cc-pVTZ
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 518 515 2.92      
2 A1 170 169 0.14      
3 B2 541 537 22.66      

Unscaled Zero Point Vibrational Energy (zpe) 614.4 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 610.1 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/cc-pVTZ
ABC
1.14114 0.04327 0.04169

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.905
Br2 0.000 1.571 -0.103
Br3 0.000 -1.571 -0.103

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.86701.8670
Br21.86703.1423
Br31.86703.1423

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 114.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.310      
2 Br 0.155      
3 Br 0.155      


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 -0.853 0.853
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.642 0.000 0.000
y 0.000 -36.502 0.000
z 0.000 0.000 -41.703
Traceless
 xyz
x -3.540 0.000 0.000
y 0.000 5.671 0.000
z 0.000 0.000 -2.131
Polar
3z2-r2-4.262
x2-y2-6.140
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.207 0.000 0.000
y 0.000 10.798 0.000
z 0.000 0.000 4.815


<r2> (average value of r2) Å2
<r2> 205.262
(<r2>)1/2 14.327