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All results from a given calculation for BeMg (Beryllium Magnesium)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-1.791742
Energy at 298.15K-1.790194
HF Energy-1.742901
Nuclear repulsion energy0.497804
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 MP2/CEP-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 27 26 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 13.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 12.8 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 MP2/CEP-31G*
B
0.14233

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -3.189
Mg2 0.000 0.000 1.063

Atom - Atom Distances (Å)
  Be1 Mg2
Be14.2521
Mg24.2521

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