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

using model chemistry: MP3=FULL/cc-pCVTZ

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 MP3=FULL/cc-pCVTZ
 hartrees
Energy at 0K-335.079644
Energy at 298.15K 
HF Energy-334.282938
Nuclear repulsion energy58.571908
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 MP3=FULL/cc-pCVTZ
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 2191 2191 431.34      
2 Σ 564 564 189.72      
3 Π 109 109 2.92      
3 Π 109 109 2.92      

Unscaled Zero Point Vibrational Energy (zpe) 1486.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1486.1 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 MP3=FULL/cc-pCVTZ
B
0.19870

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 1.198
N2 0.000 0.000 -0.657
C3 0.000 0.000 -1.829

Atom - Atom Distances (Å)
  Al1 N2 C3
Al11.85423.0263
N21.85421.1721
C33.02631.1721

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