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

using model chemistry: CCSD(T)/cc-pVDZ

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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-22.056463
Energy at 298.15K-22.055187
HF Energy-22.009817
Nuclear repulsion energy2.386543
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 CCSD(T)/cc-pVDZ
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 282 276        

Unscaled Zero Point Vibrational Energy (zpe) 141.0 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 138.0 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 CCSD(T)/cc-pVDZ
B
0.60326

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.521
Be2 0.000 0.000 1.141

Atom - Atom Distances (Å)
  Li1 Be2
Li12.6615
Be22.6615

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