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

using model chemistry: QCISD(TQ)=FULL/aug-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 QCISD(TQ)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-214.296420
Energy at 298.15K-214.295069
HF Energy-214.177802
Nuclear repulsion energy8.545940
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 QCISD(TQ)=FULL/aug-cc-pVTZ
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 134 134        

Unscaled Zero Point Vibrational Energy (zpe) 67.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67.0 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 QCISD(TQ)=FULL/aug-cc-pVTZ
B
0.29126

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -2.229
Mg2 0.000 0.000 0.743

Atom - Atom Distances (Å)
  Be1 Mg2
Be12.9724
Mg22.9724

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