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

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-114.573047
Energy at 298.15K-114.572146
HF Energy-114.573047
Nuclear repulsion energy13.911836
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 mPW1PW91/6-31G**
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 1287 1224 90.71      

Unscaled Zero Point Vibrational Energy (zpe) 643.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 612.1 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 mPW1PW91/6-31G**
B
1.47073

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.948
F2 0.000 0.000 0.421

Atom - Atom Distances (Å)
  Be1 F2
Be11.3694
F21.3694

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 mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.263      
2 F -0.263      


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 -0.972 0.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.519 0.000 0.000
y 0.000 -9.519 0.000
z 0.000 0.000 -11.935
Traceless
 xyz
x 1.208 0.000 0.000
y 0.000 1.208 0.000
z 0.000 0.000 -2.416
Polar
3z2-r2-4.832
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 3.452 0.000 0.000
y 0.000 3.452 0.000
z 0.000 0.000 2.289


<r2> (average value of r2) Å2
<r2> 11.641
(<r2>)1/2 3.412