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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-214.397838
Energy at 298.15K-214.396298
HF Energy-214.176236
Nuclear repulsion energy6.793538
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/6-311G**
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 31 30        

Unscaled Zero Point Vibrational Energy (zpe) 15.4 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 14.8 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 MP4=FULL/6-311G**
B
0.18406

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.804
Mg2 0.000 0.000 0.935

Atom - Atom Distances (Å)
  Be1 Mg2
Be13.7392
Mg23.7392

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