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

using model chemistry: MP4/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 MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-296.519977
Energy at 298.15K-296.519924
HF Energy-296.300577
Nuclear repulsion energy26.501822
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-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 729 729        

Unscaled Zero Point Vibrational Energy (zpe) 364.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 364.4 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 MP4/cc-pV(T+d)Z
B
0.55397

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.636
N2 0.000 0.000 -1.181

Atom - Atom Distances (Å)
  Al1 N2
Al11.8169
N21.8169

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