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

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-5.573255
Energy at 298.15K-5.571968
HF Energy-5.573255
Nuclear repulsion energy1.128953
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/CEP-121G*
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 693 626 131.79      

Unscaled Zero Point Vibrational Energy (zpe) 346.5 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 313.1 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/CEP-121G*
B
1.08311

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.250
C2 0.000 0.000 0.625

Atom - Atom Distances (Å)
  Li1 C2
Li11.8749
C21.8749

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/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.649      
2 C -0.649      


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 -6.686 6.686
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.948 0.000 0.000
y 0.000 -9.948 0.000
z 0.000 0.000 -2.036
Traceless
 xyz
x -3.956 0.000 0.000
y 0.000 -3.956 0.000
z 0.000 0.000 7.913
Polar
3z2-r215.826
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 3.104 0.000 0.000
y 0.000 3.104 0.000
z 0.000 0.000 3.521


<r2> (average value of r2) Å2
<r2> 7.691
(<r2>)1/2 2.773