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

using model chemistry: wB97X-D/6-31+G**

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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-214.550774
Energy at 298.15K-214.550606
HF Energy-214.550774
Nuclear repulsion energy42.701382
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 wB97X-D/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 Σg 693 660 0.00      
2 Σu 1512 1440 423.17      
3 Πu 344 328 173.29      
3 Πu 344 328 173.29      

Unscaled Zero Point Vibrational Energy (zpe) 1446.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1377.6 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 wB97X-D/6-31+G**
B
0.22826

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

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 1.390
F3 0.000 0.000 -1.390

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.39031.3903
F21.39032.7805
F31.39032.7805

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.477      
2 F -0.238      
3 F -0.238      


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 -12.916 0.000 0.000
y 0.000 -12.916 0.000
z 0.000 0.000 -21.675
Traceless
 xyz
x 4.379 0.000 0.000
y 0.000 4.379 0.000
z 0.000 0.000 -8.759
Polar
3z2-r2-17.518
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 1.373 0.000 0.000
y 0.000 1.373 0.000
z 0.000 0.000 2.250


<r2> (average value of r2) Å2
<r2> 44.877
(<r2>)1/2 6.699