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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-45.079995
Energy at 298.15K-45.078704
HF Energy-45.079995
Nuclear repulsion energy5.022020
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/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 680 673 61.88      

Unscaled Zero Point Vibrational Energy (zpe) 340.1 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 336.3 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 LSDA/cc-pVDZ
B
1.05841

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.264
C2 0.000 0.000 0.632

Atom - Atom Distances (Å)
  Li1 C2
Li11.8967
C21.8967

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/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 -5.695 5.695
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.014 0.000 0.000
y 0.000 -11.014 0.000
z 0.000 0.000 -3.005
Traceless
 xyz
x -4.005 0.000 0.000
y 0.000 -4.005 0.000
z 0.000 0.000 8.010
Polar
3z2-r216.020
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 4.575 0.000 0.000
y 0.000 4.575 0.000
z 0.000 0.000 5.202


<r2> (average value of r2) Å2
<r2> 12.407
(<r2>)1/2 3.522