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

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-114.649966
Energy at 298.15K-114.649063
HF Energy-114.649966
Nuclear repulsion energy13.892523
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 TPSSh/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 1241 1201 108.60      

Unscaled Zero Point Vibrational Energy (zpe) 620.3 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 600.6 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 TPSSh/cc-pVTZ
B
1.46665

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.948
F2 0.000 0.000 0.421

Atom - Atom Distances (Å)
  Be1 F2
Be11.3691
F21.3691

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