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All results from a given calculation for BrF (Bromine monofluoride)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-2661.263704
Energy at 298.15K 
HF Energy-2661.263704
Nuclear repulsion energy93.666589
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 M06-2X/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 749 709 10.04 9.27 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 374.4 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 354.6 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 M06-2X/3-21G*
B
0.34762

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.364
F2 0.000 0.000 -1.416

Atom - Atom Distances (Å)
  Br1 F2
Br11.7796
F21.7796

picture of Bromine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.256      
2 F -0.256      


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 1.455 1.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.561 0.000 0.000
y 0.000 -22.561 0.000
z 0.000 0.000 -21.734
Traceless
 xyz
x -0.413 0.000 0.000
y 0.000 -0.413 0.000
z 0.000 0.000 0.827
Polar
3z2-r21.654
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.511 0.000 0.000
y 0.000 1.511 0.000
z 0.000 0.000 2.983


<r2> (average value of r2) Å2
<r2> 36.592
(<r2>)1/2 6.049