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

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-45.415849
Energy at 298.15K-45.414565
HF Energy-45.415849
Nuclear repulsion energy5.067876
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 B3PW91/6-311G*
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 697 671 94.30      

Unscaled Zero Point Vibrational Energy (zpe) 348.4 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 335.4 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 B3PW91/6-311G*
B
1.07783

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.253
C2 0.000 0.000 0.627

Atom - Atom Distances (Å)
  Li1 C2
Li11.8795
C21.8795

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.468      
2 C -0.468      


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 -5.992 5.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.513 0.000 0.000
y 0.000 -10.513 0.000
z 0.000 0.000 -2.947
Traceless
 xyz
x -3.783 0.000 0.000
y 0.000 -3.783 0.000
z 0.000 0.000 7.567
Polar
3z2-r215.133
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 3.838 0.000 0.000
y 0.000 3.838 0.000
z 0.000 0.000 4.678


<r2> (average value of r2) Å2
<r2> 12.056
(<r2>)1/2 3.472