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All results from a given calculation for LiC (Lithium Carbide)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-45.299285
Energy at 298.15K-45.298010
HF Energy-45.192057
Nuclear repulsion energy5.077911
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=FULL/6-311G**
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 716 679 115.94      

Unscaled Zero Point Vibrational Energy (zpe) 358.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 339.6 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=FULL/6-311G**
B
1.08210

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.251
C2 0.000 0.000 0.625

Atom - Atom Distances (Å)
  Li1 C2
Li11.8758
C21.8758

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