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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-22.054127
Energy at 298.15K-22.052956
HF Energy-22.010285
Nuclear repulsion energy2.517570
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 MP4/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 372 361        

Unscaled Zero Point Vibrational Energy (zpe) 186.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 180.3 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 MP4/cc-pVTZ
B
0.67131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.442
Be2 0.000 0.000 1.081

Atom - Atom Distances (Å)
  Li1 Be2
Li12.5230
Be22.5230

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