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

using model chemistry: B3LYP/6-31+G**

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 B3LYP/6-31+G**
 hartrees
Energy at 0K-2671.501231
Energy at 298.15K 
HF Energy-2671.501231
Nuclear repulsion energy92.946739
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/6-31+G**
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 671 647 30.04      

Unscaled Zero Point Vibrational Energy (zpe) 335.3 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 323.3 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/6-31+G**
B
0.34230

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.367
F2 0.000 0.000 -1.427

Atom - Atom Distances (Å)
  Br1 F2
Br11.7934
F21.7934

picture of Bromine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.282      
2 F -0.282      


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 1.593 1.593
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.434 0.000 0.000
y 0.000 -23.434 0.000
z 0.000 0.000 -22.423
Traceless
 xyz
x -0.506 0.000 0.000
y 0.000 -0.506 0.000
z 0.000 0.000 1.011
Polar
3z2-r22.023
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 2.362 0.000 0.000
y 0.000 2.362 0.000
z 0.000 0.000 3.767


<r2> (average value of r2) Å2
<r2> 37.452
(<r2>)1/2 6.120