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

using model chemistry: B3LYP/TZVP

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/TZVP
 hartrees
Energy at 0K-5223.506888
Energy at 298.15K-5223.513022
HF Energy-5223.506888
Nuclear repulsion energy363.829758
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/TZVP
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 512 495 3.05      
2 A1 175 169 0.21      
3 B2 583 563 6.61      

Unscaled Zero Point Vibrational Energy (zpe) 635.2 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 613.2 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/TZVP
ABC
1.15739 0.04286 0.04133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.899
Br2 0.000 1.579 -0.103
Br3 0.000 -1.579 -0.103

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.86951.8695
Br21.86953.1573
Br31.86953.1573

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 115.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.306      
2 Br 0.153      
3 Br 0.153      


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 -1.177 1.177
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.847 0.000 0.000
y 0.000 -36.007 0.000
z 0.000 0.000 -42.315
Traceless
 xyz
x -3.686 0.000 0.000
y 0.000 6.574 0.000
z 0.000 0.000 -2.888
Polar
3z2-r2-5.777
x2-y2-6.840
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.024 0.000 0.000
y 0.000 9.878 0.000
z 0.000 0.000 4.022


<r2> (average value of r2) Å2
<r2> 206.874
(<r2>)1/2 14.383