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

using model chemistry: MP4/cc-pCVDZ

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 MP4/cc-pCVDZ
 hartrees
Energy at 0K-296.455505
Energy at 298.15K-296.455439
HF Energy-296.273968
Nuclear repulsion energy25.952210
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 MP4/cc-pCVDZ
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 694 694        

Unscaled Zero Point Vibrational Energy (zpe) 346.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 346.7 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 MP4/cc-pCVDZ
B
0.53123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.649
N2 0.000 0.000 -1.206

Atom - Atom Distances (Å)
  Al1 N2
Al11.8553
N21.8553

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