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

using model chemistry: CISD/6-311G*

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 CISD/6-311G*
 hartrees
Energy at 0K-22.055708
Energy at 298.15K-22.054437
HF Energy-22.009388
Nuclear repulsion energy2.410008
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 CISD/6-311G*
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 287 265 105.98      

Unscaled Zero Point Vibrational Energy (zpe) 143.2 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 132.5 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 CISD/6-311G*
B
0.61551

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.506
Be2 0.000 0.000 1.129

Atom - Atom Distances (Å)
  Li1 Be2
Li12.6349
Be22.6349

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