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

using model chemistry: ROMP2/STO-3G

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 ROMP2/STO-3G
 hartrees
Energy at 0K-204.475808
Energy at 298.15K-204.475872
HF Energy-204.457460
Nuclear repulsion energy8.005602
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 ROMP2/STO-3G
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 503 503        

Unscaled Zero Point Vibrational Energy (zpe) 251.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 251.3 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 ROMP2/STO-3G
B
0.54834

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.904
Mg2 0.000 0.000 0.476

Atom - Atom Distances (Å)
  Li1 Mg2
Li12.3798
Mg22.3798

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