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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at G3
 hartrees
Energy at 0K-335.074852
Energy at 298.15K-335.069985
HF Energy-334.224852
Nuclear repulsion energy58.658178
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 HF/6-31G*
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 2306 2172 564.46 79.37 0.14 0.24
2 Σ 584 551 204.95 12.83 0.74 0.85
3 Π 149 140 0.51 10.16 0.75 0.86
3 Π 149 140 0.51 10.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1593.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1501.7 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 MP2=FULL/6-31G*
B
0.19258

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.216
N2 0.000 0.000 -0.662
C3 0.000 0.000 -1.861

Atom - Atom Distances (Å)
  Al1 N2 C3
Al11.87803.0763
N21.87801.1983
C33.07631.1983

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