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

using model chemistry: QCISD/6-31G*

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 QCISD/6-31G*
 hartrees
Energy at 0K-114.312288
Energy at 298.15K-114.311387
HF Energy-114.113236
Nuclear repulsion energy13.803748
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 QCISD/6-31G*
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 1280 1219 89.70      

Unscaled Zero Point Vibrational Energy (zpe) 640.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 609.5 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 QCISD/6-31G*
B
1.44797

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.955
F2 0.000 0.000 0.425

Atom - Atom Distances (Å)
  Be1 F2
Be11.3801
F21.3801

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability