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

using model chemistry: M06-2X/3-21G

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 M06-2X/3-21G
 hartrees
Energy at 0K-45.150460
Energy at 298.15K-45.149198
HF Energy-45.150460
Nuclear repulsion energy5.006940
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 M06-2X/3-21G
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 747 716 78.09      

Unscaled Zero Point Vibrational Energy (zpe) 373.6 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 358.1 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 M06-2X/3-21G
B
1.05206

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.268
C2 0.000 0.000 0.634

Atom - Atom Distances (Å)
  Li1 C2
Li11.9024
C21.9024

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.413      
2 C -0.413      


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 -5.818 5.818
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.539 0.000 0.000
y 0.000 -10.539 0.000
z 0.000 0.000 -3.279
Traceless
 xyz
x -3.630 0.000 0.000
y 0.000 -3.630 0.000
z 0.000 0.000 7.260
Polar
3z2-r214.520
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 3.173 0.000 0.000
y 0.000 3.173 0.000
z 0.000 0.000 4.698


<r2> (average value of r2) Å2
<r2> 12.309
(<r2>)1/2 3.508