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

using model chemistry: CCSD/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-296.517048
Energy at 298.15K-296.517000
HF Energy-296.299244
Nuclear repulsion energy26.595855
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-pVTZ
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 739 695 15.95      

Unscaled Zero Point Vibrational Energy (zpe) 369.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 347.6 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-pVTZ
B
0.55779

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.634
N2 0.000 0.000 -1.177

Atom - Atom Distances (Å)
  Al1 N2
Al11.8106
N21.8106

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