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

using model chemistry: MP3/cc-pVDZ

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 MP3/cc-pVDZ
 hartrees
Energy at 0K-279.778209
Energy at 298.15K-279.776854
HF Energy-279.650563
Nuclear repulsion energy20.565624
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/cc-pVDZ
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 623 591 103.28      

Unscaled Zero Point Vibrational Energy (zpe) 311.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 295.4 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/cc-pVDZ
B
0.50385

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.634
C2 0.000 0.000 -1.373

Atom - Atom Distances (Å)
  Al1 C2
Al12.0070
C22.0070

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