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

using model chemistry: B2PLYP/6-31+G**

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 B2PLYP/6-31+G**
 hartrees
Energy at 0K-114.523686
Energy at 298.15K-114.522780
HF Energy-114.457441
Nuclear repulsion energy13.733597
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 B2PLYP/6-31+G**
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 1219 1161 131.65      

Unscaled Zero Point Vibrational Energy (zpe) 609.5 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 580.5 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 B2PLYP/6-31+G**
B
1.43329

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.960
F2 0.000 0.000 0.427

Atom - Atom Distances (Å)
  Be1 F2
Be11.3871
F21.3871

picture of Beryllium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.340      
2 F -0.340      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.175 0.000 0.000
y 0.000 4.175 0.000
z 0.000 0.000 3.134


<r2> (average value of r2) Å2
<r2> 12.058
(<r2>)1/2 3.472