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

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-5212.564147
Energy at 298.15K-5212.570293
HF Energy-5212.564147
Nuclear repulsion energy369.727055
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 LSDA/6-31G*
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 545 535 2.07      
2 A1 179 175 0.20      
3 B2 574 563 27.62      

Unscaled Zero Point Vibrational Energy (zpe) 648.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 636.6 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 LSDA/6-31G*
ABC
1.12455 0.04465 0.04295

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.912
Br2 0.000 1.547 -0.104
Br3 0.000 -1.547 -0.104

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.85041.8504
Br21.85043.0931
Br31.85043.0931

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 113.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.379      
2 Br 0.190      
3 Br 0.190      


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 -0.968 0.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.931 0.000 0.000
y 0.000 -35.618 0.000
z 0.000 0.000 -41.059
Traceless
 xyz
x -3.592 0.000 0.000
y 0.000 5.876 0.000
z 0.000 0.000 -2.285
Polar
3z2-r2-4.569
x2-y2-6.312
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.592 0.000 0.000
y 0.000 9.568 0.000
z 0.000 0.000 4.158


<r2> (average value of r2) Å2
<r2> 199.529
(<r2>)1/2 14.125