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

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-5223.625269
Energy at 298.15K-5223.631439
HF Energy-5223.625269
Nuclear repulsion energy368.193796
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 B3LYP/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 531 514 4.18      
2 A1 179 174 0.17      
3 B2 611 592 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 660.4 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 639.9 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 B3LYP/aug-cc-pVQZ
ABC
1.18089 0.04391 0.04234

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.890
Br2 0.000 1.560 -0.102
Br3 0.000 -1.560 -0.102

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.84801.8480
Br21.84803.1190
Br31.84803.1190

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 115.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.721      
2 Br 0.361      
3 Br 0.361      


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 -0.826 0.826
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.701 0.000 0.000
y 0.000 -36.934 0.000
z 0.000 0.000 -42.174
Traceless
 xyz
x -3.147 0.000 0.000
y 0.000 5.504 0.000
z 0.000 0.000 -2.357
Polar
3z2-r2-4.714
x2-y2-5.767
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.069 0.000 0.000
y 0.000 11.535 0.000
z 0.000 0.000 6.370


<r2> (average value of r2) Å2
<r2> 202.662
(<r2>)1/2 14.236