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

using model chemistry: ROMP2/6-31G(2df,p)

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 ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-45.270403
Energy at 298.15K-45.269124
HF Energy-45.182341
Nuclear repulsion energy5.025837
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 ROMP2/6-31G(2df,p)
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 708 708        

Unscaled Zero Point Vibrational Energy (zpe) 354.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 354.2 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 ROMP2/6-31G(2df,p)
B
1.05947

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.264
C2 0.000 0.000 0.632

Atom - Atom Distances (Å)
  Li1 C2
Li11.8957
C21.8957

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
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