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

using model chemistry: HF/cc-pVQZ

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 HF/cc-pVQZ
 hartrees
Energy at 0K-45.197933
Energy at 298.15K-45.196658
HF Energy-45.197933
Nuclear repulsion energy5.064342
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 HF/cc-pVQZ
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 717 651 138.38      

Unscaled Zero Point Vibrational Energy (zpe) 358.5 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 325.6 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 HF/cc-pVQZ
B
1.07633

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.254
C2 0.000 0.000 0.627

Atom - Atom Distances (Å)
  Li1 C2
Li11.8808
C21.8808

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.430      
2 C -0.430      


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 -6.564 6.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.234 0.000 0.000
y 0.000 -10.234 0.000
z 0.000 0.000 -2.358
Traceless
 xyz
x -3.938 0.000 0.000
y 0.000 -3.938 0.000
z 0.000 0.000 7.876
Polar
3z2-r215.752
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 3.696 0.000 0.000
y 0.000 3.696 0.000
z 0.000 0.000 3.629


<r2> (average value of r2) Å2
<r2> 11.828
(<r2>)1/2 3.439