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

using model chemistry: QCISD(T)/cc-pVDZ

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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-176.472802
Energy at 298.15K-176.471999
HF Energy-176.427189
Nuclear repulsion energy7.375872
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(T)/cc-pVDZ
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 129 123        

Unscaled Zero Point Vibrational Energy (zpe) 64.7 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 61.7 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 QCISD(T)/cc-pVDZ
B
0.26125

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.842
Be2 0.000 0.000 -2.315

Atom - Atom Distances (Å)
  Na1 Be2
Na13.1570
Be23.1570

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