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

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-5163.090725
Energy at 298.15K-5163.097110
HF Energy-5163.090725
Nuclear repulsion energy372.643323
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 HF/STO-3G
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 726 592 6.57      
2 A1 230 188 0.25      
3 B2 949 775 17.78      

Unscaled Zero Point Vibrational Energy (zpe) 952.1 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 777.4 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 HF/STO-3G
ABC
1.11352 0.04554 0.04375

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.916
Br2 0.000 1.531 -0.105
Br3 0.000 -1.531 -0.105

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.84061.8406
Br21.84063.0629
Br31.84063.0629

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 112.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.196      
2 Br 0.098      
3 Br 0.098      


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 -0.378 0.378
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.513 0.000 0.000
y 0.000 -36.668 0.000
z 0.000 0.000 -37.653
Traceless
 xyz
x -0.352 0.000 0.000
y 0.000 0.916 0.000
z 0.000 0.000 -0.563
Polar
3z2-r2-1.126
x2-y2-0.845
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.209 0.000 0.000
y 0.000 5.782 0.000
z 0.000 0.000 1.139


<r2> (average value of r2) Å2
<r2> 194.944
(<r2>)1/2 13.962