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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-114.439830
Energy at 298.15K-114.438927
HF Energy-114.159215
Nuclear repulsion energy13.859600
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/cc-pVTZ
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 1252 1188 112.98      

Unscaled Zero Point Vibrational Energy (zpe) 625.8 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 594.2 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 MP2/cc-pVTZ
B
1.45971

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.952
F2 0.000 0.000 0.423

Atom - Atom Distances (Å)
  Be1 F2
Be11.3745
F21.3745

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