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

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-114.021876
Energy at 298.15K-114.020976
HF Energy-114.021876
Nuclear repulsion energy14.058358
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/6-31G(2df,p)
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 1308 1287 75.75      

Unscaled Zero Point Vibrational Energy (zpe) 653.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 643.3 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/6-31G(2df,p)
B
1.50187

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.938
F2 0.000 0.000 0.417

Atom - Atom Distances (Å)
  Be1 F2
Be11.3551
F21.3551

picture of Beryllium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.135      
2 F 0.135      


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 -0.897 0.897
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.799 0.000 0.000
y 0.000 -9.799 0.000
z 0.000 0.000 -11.757
Traceless
 xyz
x 0.979 0.000 0.000
y 0.000 0.979 0.000
z 0.000 0.000 -1.958
Polar
3z2-r2-3.917
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 3.786 0.000 0.000
y 0.000 3.786 0.000
z 0.000 0.000 2.632


<r2> (average value of r2) Å2
<r2> 11.613
(<r2>)1/2 3.408