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

using model chemistry: CCSD=FULL/6-31G*

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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-279.777663
Energy at 298.15K-279.776331
HF Energy-279.632023
Nuclear repulsion energy21.027249
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 CCSD=FULL/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 675 641 80.23      

Unscaled Zero Point Vibrational Energy (zpe) 337.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 320.5 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 CCSD=FULL/6-31G*
B
0.52672

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.620
C2 0.000 0.000 -1.343

Atom - Atom Distances (Å)
  Al1 C2
Al11.9630
C21.9630

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