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All results from a given calculation for BeF (Beryllium monofluoride)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-114.590928
Energy at 298.15K-114.590025
HF Energy-114.590928
Nuclear repulsion energy13.821732
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 BLYP/6-31G**
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 1258 1249 69.56      

Unscaled Zero Point Vibrational Energy (zpe) 629.2 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 624.4 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 BLYP/6-31G**
B
1.45174

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.954
F2 0.000 0.000 0.424

Atom - Atom Distances (Å)
  Be1 F2
Be11.3783
F21.3783

picture of Beryllium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.209      
2 F -0.209      


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 -0.826 0.826
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.689 0.000 0.000
y 0.000 -9.689 0.000
z 0.000 0.000 -11.879
Traceless
 xyz
x 1.095 0.000 0.000
y 0.000 1.095 0.000
z 0.000 0.000 -2.190
Polar
3z2-r2-4.380
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 3.434 0.000 0.000
y 0.000 3.434 0.000
z 0.000 0.000 2.502


<r2> (average value of r2) Å2
<r2> 11.768
(<r2>)1/2 3.431