return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BeF (Beryllium monofluoride)

using model chemistry: B2PLYP=FULL/6-31+G**

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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-114.525762
Energy at 298.15K-114.524856
HF Energy-114.457455
Nuclear repulsion energy13.744598
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 B2PLYP=FULL/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 Σ 1221 1161 131.53      

Unscaled Zero Point Vibrational Energy (zpe) 610.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 580.3 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 B2PLYP=FULL/6-31+G**
B
1.43558

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.958
F2 0.000 0.000 0.426

Atom - Atom Distances (Å)
  Be1 F2
Be11.3833
F21.3833

picture of Beryllium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability