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All results from a given calculation for LiBe (Lithium Beryllium)

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-22.055629
Energy at 298.15K-22.054435
HF Energy-22.010457
Nuclear repulsion energy2.501398
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 CCD/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 352 328 101.28      

Unscaled Zero Point Vibrational Energy (zpe) 175.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 164.1 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 CCD/cc-pVTZ
B
0.66307

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.451
Be2 0.000 0.000 1.088

Atom - Atom Distances (Å)
  Li1 Be2
Li12.5386
Be22.5386

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