return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BeF2 (Beryllium fluoride)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-213.683283
Energy at 298.15K-213.683151
HF Energy-213.683283
Nuclear repulsion energy41.889867
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 HF/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 700 630 0.00      
2 Σu 1571 1413 321.56      
3 Πu 361 325 245.34      
3 Πu 361 325 245.34      

Unscaled Zero Point Vibrational Energy (zpe) 1496.2 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 1346.4 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 HF/LANL2DZ
B
0.21966

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
F2 0.000 0.000 1.421
F3 0.000 0.000 -1.421

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.42121.4212
F21.42122.8423
F31.42122.8423

picture of Beryllium fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Be1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 1.071      
2 F -0.536      
3 F -0.536      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.774 0.000 0.000
y 0.000 -12.774 0.000
z 0.000 0.000 -25.288
Traceless
 xyz
x 6.257 0.000 0.000
y 0.000 6.257 0.000
z 0.000 0.000 -12.513
Polar
3z2-r2-25.026
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 0.710 0.000 0.000
y 0.000 0.710 0.000
z 0.000 0.000 1.643


<r2> (average value of r2) Å2
<r2> 46.939
(<r2>)1/2 6.851