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

using model chemistry: CISD/3-21G*

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 CISD/3-21G*
 hartrees
Energy at 0K-175.386947
Energy at 298.15K-175.386011
HF Energy-175.344524
Nuclear repulsion energy6.307732
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 CISD/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 55 52 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 27.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 25.9 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 CISD/3-21G*
B
0.19109

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.984
Be2 0.000 0.000 -2.707

Atom - Atom Distances (Å)
  Na1 Be2
Na13.6913
Be23.6913

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