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

using model chemistry: ROMP2/6-31G(2df,p)

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 ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-176.440921
Energy at 298.15K-176.440075
HF Energy-176.408381
Nuclear repulsion energy7.234376
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 ROMP2/6-31G(2df,p)
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 105 105        

Unscaled Zero Point Vibrational Energy (zpe) 52.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 52.3 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 ROMP2/6-31G(2df,p)
B
0.25132

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.858
Be2 0.000 0.000 -2.360

Atom - Atom Distances (Å)
  Na1 Be2
Na13.2188
Be23.2188

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