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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-279.885217
Energy at 298.15K-279.883877
HF Energy-279.659236
Nuclear repulsion energy20.860662
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/TZVP
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 652 618 99.52      

Unscaled Zero Point Vibrational Energy (zpe) 326.1 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 309.0 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/TZVP
B
0.51841

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.625
C2 0.000 0.000 -1.354

Atom - Atom Distances (Å)
  Al1 C2
Al11.9786
C21.9786

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