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

using model chemistry: CCSD/cc-pV(T+d)Z

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 CCSD/cc-pV(T+d)Z
 hartrees
Energy at 0K-296.518350
Energy at 298.15K-296.518303
HF Energy-296.300471
Nuclear repulsion energy26.704100
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 CCSD/cc-pV(T+d)Z
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 743 743 15.16      

Unscaled Zero Point Vibrational Energy (zpe) 371.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 371.3 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 CCSD/cc-pV(T+d)Z
B
0.56234

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.631
N2 0.000 0.000 -1.172

Atom - Atom Distances (Å)
  Al1 N2
Al11.8033
N21.8033

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