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

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-45.074786
Energy at 298.15K-45.073502
HF Energy-45.074786
Nuclear repulsion energy5.055164
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 LSDA/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 701 688 46.89      

Unscaled Zero Point Vibrational Energy (zpe) 350.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 343.8 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 LSDA/6-31G**
B
1.07243

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.256
C2 0.000 0.000 0.628

Atom - Atom Distances (Å)
  Li1 C2
Li11.8842
C21.8842

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.252      
2 C -0.252      


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 -5.337 5.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.861 0.000 0.000
y 0.000 -10.861 0.000
z 0.000 0.000 -3.392
Traceless
 xyz
x -3.734 0.000 0.000
y 0.000 -3.734 0.000
z 0.000 0.000 7.468
Polar
3z2-r214.936
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 4.379 0.000 0.000
y 0.000 4.379 0.000
z 0.000 0.000 5.570


<r2> (average value of r2) Å2
<r2> 12.329
(<r2>)1/2 3.511