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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-45.178994
Energy at 298.15K-45.177720
HF Energy-45.178994
Nuclear repulsion energy5.013258
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 HF/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 727 653 115.83      

Unscaled Zero Point Vibrational Energy (zpe) 363.4 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 326.5 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 HF/6-31G*
B
1.05472

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.267
C2 0.000 0.000 0.633

Atom - Atom Distances (Å)
  Li1 C2
Li11.9000
C21.9000

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.407      
2 C -0.407      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -6.379 6.379
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.103 0.000 0.000
y 0.000 -10.103 0.000
z 0.000 0.000 -2.138
Traceless
 xyz
x -3.982 0.000 0.000
y 0.000 -3.982 0.000
z 0.000 0.000 7.965
Polar
3z2-r215.930
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x -121.334 0.000 0.000
y 0.000 24.152 0.000
z 0.000 0.000 29.710


<r2> (average value of r2) Å2
<r2> 11.872
(<r2>)1/2 3.446