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All results from a given calculation for AlN (Aluminum nitride)

using model chemistry: CID/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 3Π
Energy calculated at CID/6-31G(2df,p)
 hartrees
Energy at 0K-296.453322
Energy at 298.15K-296.453273
HF Energy-296.263554
Nuclear repulsion energy26.542125
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 CID/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 742 742 42.04      

Unscaled Zero Point Vibrational Energy (zpe) 370.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 370.8 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 CID/6-31G(2df,p)
B
0.55554

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.635
N2 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  Al1 N2
Al11.8143
N21.8143

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