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All results from a given calculation for AlNC (Aluminum isocyanide)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.087763
HF Energy0.087763
Nuclear repulsion energy26.890410
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 AM1
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 2294 2187 876.55 175.00 0.38 0.55
2 Σ 831 793 183.84 18.96 0.43 0.60
3 Π 239 228 3.29 34.49 0.75 0.86
3 Π 239 228 3.29 34.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1801.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1717.7 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 AM1
B
0.22629

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.110
N2 0.000 0.000 -0.559
C3 0.000 0.000 -1.753

Atom - Atom Distances (Å)
  Al1 N2 C3
Al11.66952.8633
N21.66951.1937
C32.86331.1937

picture of Aluminum isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 N2 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability