return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-114.301034
Energy at 298.15K-114.300133
HF Energy-114.113327
Nuclear repulsion energy13.852860
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 CID/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 1298 1199 105.65      

Unscaled Zero Point Vibrational Energy (zpe) 648.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 599.3 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 CID/6-31G*
B
1.45829

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

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
Be11.3752
F21.3752

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability