return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/cc-pVTZ

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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-2670.760323
Energy at 298.15K 
HF Energy-2670.760323
Nuclear repulsion energy95.004289
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 LSDA/cc-pVTZ
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 701 693 26.48      

Unscaled Zero Point Vibrational Energy (zpe) 350.5 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 346.7 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 LSDA/cc-pVTZ
B
0.35762

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.359
F2 0.000 0.000 -1.396

Atom - Atom Distances (Å)
  Br1 F2
Br11.7546
F21.7546

picture of Bromine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.242      
2 F -0.242      


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 1.293 1.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.186 0.000 0.000
y 0.000 -23.186 0.000
z 0.000 0.000 -21.814
Traceless
 xyz
x -0.686 0.000 0.000
y 0.000 -0.686 0.000
z 0.000 0.000 1.372
Polar
3z2-r22.744
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 2.224 0.000 0.000
y 0.000 2.224 0.000
z 0.000 0.000 3.471


<r2> (average value of r2) Å2
<r2> 36.235
(<r2>)1/2 6.020