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All results from a given calculation for LiSe (Lithium monoselenide)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-2407.286532
Energy at 298.15K 
HF Energy-2407.286532
Nuclear repulsion energy23.495716
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/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 514 465 83.64 26.32 0.15 0.27

Unscaled Zero Point Vibrational Energy (zpe) 257.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 232.6 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/6-311G*
B
0.49525

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.111
Se2 0.000 0.000 0.186

Atom - Atom Distances (Å)
  Li1 Se2
Li12.2973
Se22.2973

picture of Lithium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.528      
2 Se -0.528      


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 -7.562 7.562
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.070 0.000 0.000
y 0.000 -25.314 0.000
z 0.000 0.000 -4.953
Traceless
 xyz
x -5.936 0.000 0.000
y 0.000 -12.302 0.000
z 0.000 0.000 18.239
Polar
3z2-r236.477
x2-y24.244
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.735 0.000 0.000
y 0.000 5.271 0.000
z 0.000 0.000 6.611


<r2> (average value of r2) Å2
<r2> 25.237
(<r2>)1/2 5.024