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

using model chemistry: QCISD(T)/STO-3G

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 QCISD(T)/STO-3G
 hartrees
Energy at 0K-292.703766
Energy at 298.15K-292.703745
HF Energy-292.633909
Nuclear repulsion energy27.420987
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)/STO-3G
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 911 911        

Unscaled Zero Point Vibrational Energy (zpe) 455.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 455.4 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)/STO-3G
B
0.59281

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.615
N2 0.000 0.000 -1.142

Atom - Atom Distances (Å)
  Al1 N2
Al11.7563
N21.7563

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