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All results from a given calculation for BeF (Beryllium monofluoride)

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 C*V 2Σ
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-25.042613
Energy at 298.15K-25.041693
HF Energy-24.909580
Nuclear repulsion energy5.231152
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 Σ 1084 1058 98.64      

Unscaled Zero Point Vibrational Energy (zpe) 542.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 529.1 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
1.37502

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.102
F2 0.000 0.000 0.315

Atom - Atom Distances (Å)
  Be1 F2
Be11.4162
F21.4162

picture of Beryllium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability