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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-114.571745
Energy at 298.15K-114.570837
HF Energy-114.571745
Nuclear repulsion energy13.466328
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 1200 1191 56.89      

Unscaled Zero Point Vibrational Energy (zpe) 600.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 595.7 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 BLYP/6-31G
B
1.37804

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 -0.979
F2 0.000 0.000 0.435

Atom - Atom Distances (Å)
  Be1 F2
Be11.4147
F21.4147

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 0.344      
2 F -0.344      


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 -1.199 1.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.734 0.000 0.000
y 0.000 -9.734 0.000
z 0.000 0.000 -12.229
Traceless
 xyz
x 1.247 0.000 0.000
y 0.000 1.247 0.000
z 0.000 0.000 -2.495
Polar
3z2-r2-4.989
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 3.279 0.000 0.000
y 0.000 3.279 0.000
z 0.000 0.000 2.515


<r2> (average value of r2) Å2
<r2> 12.141
(<r2>)1/2 3.484