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

using model chemistry: HF/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 HF/TZVP
 hartrees
Energy at 0K-5219.585095
Energy at 298.15K-5219.591433
HF Energy-5219.585095
Nuclear repulsion energy376.866795
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/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 595 541 6.77      
2 A1 204 186 0.13      
3 B2 812 737 30.10      

Unscaled Zero Point Vibrational Energy (zpe) 805.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 732.0 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/TZVP
ABC
1.29396 0.04572 0.04416

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.850
Br2 0.000 1.528 -0.097
Br3 0.000 -1.528 -0.097

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.79811.7981
Br21.79813.0569
Br31.79813.0569

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 116.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.354      
2 Br 0.177      
3 Br 0.177      


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 -1.297 1.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.715 0.000 0.000
y 0.000 -35.885 0.000
z 0.000 0.000 -42.616
Traceless
 xyz
x -3.464 0.000 0.000
y 0.000 6.780 0.000
z 0.000 0.000 -3.316
Polar
3z2-r2-6.633
x2-y2-6.830
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.920 0.000 0.000
y 0.000 8.613 0.000
z 0.000 0.000 3.762


<r2> (average value of r2) Å2
<r2> 195.206
(<r2>)1/2 13.972