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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-45.218294
Energy at 298.15K-45.216991
HF Energy-45.184696
Nuclear repulsion energy4.862568
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/LANL2DZ
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 662 637 110.78      

Unscaled Zero Point Vibrational Energy (zpe) 330.9 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 318.7 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/LANL2DZ
B
0.99227

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.306
C2 0.000 0.000 0.653

Atom - Atom Distances (Å)
  Li1 C2
Li11.9589
C21.9589

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