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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-45.409764
Energy at 298.15K-45.408462
HF Energy-45.409764
Nuclear repulsion energy4.955375
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/cc-pVDZ
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 657 658 46.23      

Unscaled Zero Point Vibrational Energy (zpe) 328.7 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 329.2 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/cc-pVDZ
B
1.03051

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.281
C2 0.000 0.000 0.641

Atom - Atom Distances (Å)
  Li1 C2
Li11.9222
C21.9222

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.249      
2 C -0.249      


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 -5.558 5.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.228 0.000 0.000
y 0.000 -11.228 0.000
z 0.000 0.000 -3.193
Traceless
 xyz
x -4.018 0.000 0.000
y 0.000 -4.018 0.000
z 0.000 0.000 8.035
Polar
3z2-r216.070
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 5.395 0.000 0.000
y 0.000 5.395 0.000
z 0.000 0.000 6.029


<r2> (average value of r2) Å2
<r2> 12.730
(<r2>)1/2 3.568