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All results from a given calculation for NaBe (Sodium Beryllium)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-176.450171
Energy at 298.15K-176.449413
HF Energy-176.426184
Nuclear repulsion energy7.653230
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 MP2/Def2TZVPP
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 157 150 63.83      

Unscaled Zero Point Vibrational Energy (zpe) 78.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 74.7 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 MP2/Def2TZVPP
B
0.28131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.778
Be2 0.000 0.000 -2.139

Atom - Atom Distances (Å)
  Na1 Be2
Na12.9164
Be22.9164

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