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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-49.143825
Energy at 298.15K-49.143608
HF Energy-48.880345
Nuclear repulsion energy19.615370
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/CEP-121G
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 649 633 0.00      
2 Σu 1434 1400 252.03      
3 Πu 329 321 198.23      
3 Πu 329 321 198.23      

Unscaled Zero Point Vibrational Energy (zpe) 1370.0 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1337.1 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/CEP-121G
B
0.22117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

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 1.416
F3 0.000 0.000 -1.416

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.41631.4163
F21.41632.8327
F31.41632.8327

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