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

using model chemistry: B1B95/STO-3G

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 B1B95/STO-3G
 hartrees
Energy at 0K-2644.719612
Energy at 298.15K 
HF Energy-2644.719612
Nuclear repulsion energy91.450207
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 B1B95/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 Σ 782 690 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 390.9 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 345.2 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 B1B95/STO-3G
B
0.33136

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.373
F2 0.000 0.000 -1.450

Atom - Atom Distances (Å)
  Br1 F2
Br11.8227
F21.8227

picture of Bromine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.078      
2 F -0.078      


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 0.001 0.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.372 0.000 0.000
y 0.000 -20.372 0.000
z 0.000 0.000 -19.541
Traceless
 xyz
x -0.415 0.000 0.000
y 0.000 -0.415 0.000
z 0.000 0.000 0.831
Polar
3z2-r21.661
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 0.091 0.000 0.000
y 0.000 0.091 0.000
z 0.000 0.000 1.983


<r2> (average value of r2) Å2
<r2> 36.336
(<r2>)1/2 6.028