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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-213.765250
Energy at 298.15K-213.765127
HF Energy-213.765250
Nuclear repulsion energy43.626217
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/cc-pVTZ
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 761 692 0.00      
2 Σu 1650 1502 434.40      
3 Πu 347 316 198.14      
3 Πu 347 316 198.14      

Unscaled Zero Point Vibrational Energy (zpe) 1552.6 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1413.0 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 HF/cc-pVTZ
B
0.23825

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

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 1.365
F3 0.000 0.000 -1.365

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.36461.3646
F21.36462.7292
F31.36462.7292

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.692      
2 F -0.346      
3 F -0.346      


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 -12.376 0.000 0.000
y 0.000 -12.376 0.000
z 0.000 0.000 -21.374
Traceless
 xyz
x 4.499 0.000 0.000
y 0.000 4.499 0.000
z 0.000 0.000 -8.998
Polar
3z2-r2-17.996
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 1.285 0.000 0.000
y 0.000 1.285 0.000
z 0.000 0.000 1.704


<r2> (average value of r2) Å2
<r2> 43.122
(<r2>)1/2 6.567