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

using model chemistry: ROHF/3-21G*

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 ROHF/3-21G*
 hartrees
Energy at 0K-113.503365
Energy at 298.15K-113.502471
HF Energy-113.503365
Nuclear repulsion energy13.845342
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 ROHF/3-21G*
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 1402 1274 86.07      

Unscaled Zero Point Vibrational Energy (zpe) 701.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 637.0 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 ROHF/3-21G*
B
1.45671

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.953
F2 0.000 0.000 0.423

Atom - Atom Distances (Å)
  Be1 F2
Be11.3759
F21.3759

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 ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.460      
2 F -0.460      


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 -1.297 1.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.483 0.000 0.000
y 0.000 -9.483 0.000
z 0.000 0.000 -13.126
Traceless
 xyz
x 1.821 0.000 0.000
y 0.000 1.821 0.000
z 0.000 0.000 -3.642
Polar
3z2-r2-7.285
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 11.924
(<r2>)1/2 3.453