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: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-5200.880863
Energy at 298.15K-5200.886920
HF Energy-5200.880863
Nuclear repulsion energy 
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 B97D3/3-21G
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 479 470 0.05      
2 A1 168 165 0.23      
3 B2 528 519 69.70      

Unscaled Zero Point Vibrational Energy (zpe) 587.1 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 577.1 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 B97D3/3-21G
ABC
1.05126 0.04003 0.03856

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.943
Br2 0.000 1.633 -0.108
Br3 0.000 -1.633 -0.108

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.94231.9423
Br21.94233.2670
Br31.94233.2670

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 118.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.395      
2 Br 0.197      
3 Br 0.197      


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 -1.115 1.115
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.369 0.000 0.000
y 0.000 -35.662 0.000
z 0.000 0.000 -40.885
Traceless
 xyz
x -3.095 0.000 0.000
y 0.000 5.464 0.000
z 0.000 0.000 -2.369
Polar
3z2-r2-4.738
x2-y2-5.706
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.995 0.000 0.000
y 0.000 9.200 0.000
z 0.000 0.000 2.304


<r2> (average value of r2) Å2
<r2> 219.254
(<r2>)1/2 14.807