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All results from a given calculation for LiMg (Lithium magnesium)

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-207.061796
Energy at 298.15K-207.061460
HF Energy-207.027109
Nuclear repulsion energy5.905958
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/6-31G*
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 132 125 23.50      

Unscaled Zero Point Vibrational Energy (zpe) 66.1 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 62.5 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 CCD/6-31G*
B
0.29848

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.580
Mg2 0.000 0.000 0.645

Atom - Atom Distances (Å)
  Li1 Mg2
Li13.2256
Mg23.2256

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