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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-45.402854
Energy at 298.15K-45.401559
HF Energy-45.402854
Nuclear repulsion energy4.990693
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 BLYP/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 676 671 33.91      

Unscaled Zero Point Vibrational Energy (zpe) 337.9 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 335.3 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 BLYP/6-31G**
B
1.04525

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.272
C2 0.000 0.000 0.636

Atom - Atom Distances (Å)
  Li1 C2
Li11.9086
C21.9086

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.246      
2 C -0.246      


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 -5.181 5.181
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.066 0.000 0.000
y 0.000 -11.066 0.000
z 0.000 0.000 -3.598
Traceless
 xyz
x -3.734 0.000 0.000
y 0.000 -3.734 0.000
z 0.000 0.000 7.469
Polar
3z2-r214.937
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 5.229 0.000 0.000
y 0.000 5.229 0.000
z 0.000 0.000 6.303


<r2> (average value of r2) Å2
<r2> 12.642
(<r2>)1/2 3.556