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

using model chemistry: wB97X-D/cc-pVTZ

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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-214.732392
Energy at 298.15K-214.730980
HF Energy-214.732392
Nuclear repulsion energy7.503737
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 wB97X-D/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 99 95 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 49.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 47.5 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 wB97X-D/cc-pVTZ
B
0.22461

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.539
Mg2 0.000 0.000 0.846

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.3848
Mg23.3848

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