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All results from a given calculation for AlC (Aluminum carbide)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 4Σ
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-279.795758
Energy at 298.15K-279.794414
HF Energy-279.666111
Nuclear repulsion energy20.822410
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 MP2/cc-pVTZ
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 643 611 113.55      

Unscaled Zero Point Vibrational Energy (zpe) 321.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 305.3 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/cc-pVTZ
B
0.51651

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.626
C2 0.000 0.000 -1.356

Atom - Atom Distances (Å)
  Al1 C2
Al11.9823
C21.9823

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