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

using model chemistry: CCD/TZVP

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 CCD/TZVP
 hartrees
Energy at 0K-214.196012
Energy at 298.15K-214.196011
HF Energy-213.753206
Nuclear repulsion energy43.057587
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 CCD/TZVP
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 731 693 0.00      
2 Σu 1632 1547 430.06      
3 Πu 414 392 184.40      
3 Πu 414 392 184.40      

Unscaled Zero Point Vibrational Energy (zpe) 1595.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1512.2 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 CCD/TZVP
B
0.23208

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

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 1.383
F3 0.000 0.000 -1.383

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.38261.3826
F21.38262.7652
F31.38262.7652

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