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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-279.734180
Energy at 298.15K-279.732847
HF Energy-279.632036
Nuclear repulsion energy20.960175
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 MP2/6-31G**
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 668 626 110.96      

Unscaled Zero Point Vibrational Energy (zpe) 334.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 312.8 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 MP2/6-31G**
B
0.52337

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.622
C2 0.000 0.000 -1.347

Atom - Atom Distances (Å)
  Al1 C2
Al11.9693
C21.9693

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