return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for LiMg (Lithium magnesium)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-207.517275
Energy at 298.15K-207.517034
HF Energy-207.517275
Nuclear repulsion energy6.108613
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 B3PW91/6-31G**
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 192 184 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 95.9 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 91.9 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 B3PW91/6-31G**
B
0.31932

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.495
Mg2 0.000 0.000 0.624

Atom - Atom Distances (Å)
  Li1 Mg2
Li13.1186
Mg23.1186

picture of Lithium magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.106      
2 Mg -0.106      


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 -0.907 0.907
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.284 0.000 0.000
y 0.000 -19.284 0.000
z 0.000 0.000 -18.896
Traceless
 xyz
x -0.194 0.000 0.000
y 0.000 -0.194 0.000
z 0.000 0.000 0.389
Polar
3z2-r20.777
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 22.758 0.000 0.000
y 0.000 22.758 0.000
z 0.000 0.000 55.121


<r2> (average value of r2) Å2
<r2> 35.305
(<r2>)1/2 5.942