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

using model chemistry: QCISD/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/STO-3G
 hartrees
Energy at 0K-292.700385
Energy at 298.15K-292.700366
HF Energy-292.633885
Nuclear repulsion energy27.452634
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/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 915 915 23.15      

Unscaled Zero Point Vibrational Energy (zpe) 457.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 457.5 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/STO-3G
B
0.59431

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.614
N2 0.000 0.000 -1.140

Atom - Atom Distances (Å)
  Al1 N2
Al11.7541
N21.7541

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