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

using model chemistry: ROHF/cc-pVTZ

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 ROHF/cc-pVTZ
 hartrees
Energy at 0K-45.195694
Energy at 298.15K-45.194421
HF Energy-45.195694
Nuclear repulsion energy5.060720
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 ROHF/cc-pVTZ
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 718 647 137.65      

Unscaled Zero Point Vibrational Energy (zpe) 359.1 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 323.5 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 ROHF/cc-pVTZ
B
1.07479

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.255
C2 0.000 0.000 0.627

Atom - Atom Distances (Å)
  Li1 C2
Li11.8822
C21.8822

picture of Lithium Carbide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.389      
2 C -0.389      


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 -6.518 6.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.217 0.000 0.000
y 0.000 -10.217 0.000
z 0.000 0.000 -2.269
Traceless
 xyz
x -3.974 0.000 0.000
y 0.000 -3.974 0.000
z 0.000 0.000 7.947
Polar
3z2-r215.895
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 11.812
(<r2>)1/2 3.437