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

using model chemistry: MP4=FULL/3-21G

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 MP4=FULL/3-21G
 hartrees
Energy at 0K-213.029878
Energy at 298.15K-213.028358
HF Energy-212.955229
Nuclear repulsion energy5.317362
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 MP4=FULL/3-21G
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 41 40        

Unscaled Zero Point Vibrational Energy (zpe) 20.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 20.2 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 MP4=FULL/3-21G
B
0.11276

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -3.583
Mg2 0.000 0.000 1.194

Atom - Atom Distances (Å)
  Be1 Mg2
Be14.7772
Mg24.7772

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