return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-213.025150
Energy at 298.15K-213.023628
HF Energy-212.955234
Nuclear repulsion energy5.302680
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 MP4/3-21G
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 40 39        

Unscaled Zero Point Vibrational Energy (zpe) 20.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 19.4 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 MP4/3-21G
B
0.11214

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -3.593
Mg2 0.000 0.000 1.198

Atom - Atom Distances (Å)
  Be1 Mg2
Be14.7905
Mg24.7905

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