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

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-21.908841
Energy at 298.15K-21.907452
HF Energy-21.873401
Nuclear repulsion energy2.250701
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/3-21G*
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 200 186 68.51      

Unscaled Zero Point Vibrational Energy (zpe) 100.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 93.1 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 CID/3-21G*
B
0.53682

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.612
Be2 0.000 0.000 1.209

Atom - Atom Distances (Å)
  Li1 Be2
Li12.8214
Be22.8214

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