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

using model chemistry: MP2=FULL/6-31G*

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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-214.072584
Energy at 298.15K-214.072397
HF Energy-213.677432
Nuclear repulsion energy42.945490
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 MP2=FULL/6-31G*
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 735 693 0.00      
2 Σu 1622 1528 311.22      
3 Πu 329 310 147.63      
3 Πu 329 310 147.63      

Unscaled Zero Point Vibrational Energy (zpe) 1507.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1420.5 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 MP2=FULL/6-31G*
B
0.23088

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 1.386
F3 0.000 0.000 -1.386

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.38621.3862
F21.38622.7725
F31.38622.7725

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