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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-2409.375338
Energy at 298.15K 
HF Energy-2409.375338
Nuclear repulsion energy23.716591
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 B1B95/6-311G**
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 516 496 70.47 23.38 0.12 0.21

Unscaled Zero Point Vibrational Energy (zpe) 258.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 247.9 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 B1B95/6-311G**
B
0.50461

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.091
Se2 0.000 0.000 0.185

Atom - Atom Distances (Å)
  Li1 Se2
Li12.2759
Se22.2759

picture of Lithium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.464      
2 Se -0.464      


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 -7.014 7.014
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.075 0.000 0.000
y 0.000 -21.033 0.000
z 0.000 0.000 -5.579
Traceless
 xyz
x -11.769 0.000 0.000
y 0.000 -5.706 0.000
z 0.000 0.000 17.475
Polar
3z2-r234.950
x2-y2-4.042
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.837 0.000 0.000
y 0.000 4.083 0.000
z 0.000 0.000 7.728


<r2> (average value of r2) Å2
<r2> 25.040
(<r2>)1/2 5.004