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

using model chemistry: ROMP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-207.064807
Energy at 298.15K-207.064436
HF Energy-207.038520
Nuclear repulsion energy5.664822
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/aug-cc-pVDZ
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 110 110        

Unscaled Zero Point Vibrational Energy (zpe) 55.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 55.1 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 ROMP2/aug-cc-pVDZ
B
0.27456

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.691
Mg2 0.000 0.000 0.673

Atom - Atom Distances (Å)
  Li1 Mg2
Li13.3632
Mg23.3632

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