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 LiO (lithium oxide)

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-15.857448
Energy at 298.15K-15.857251
HF Energy-15.857448
Nuclear repulsion energy1.729368
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/CEP-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 752 678 126.61      

Unscaled Zero Point Vibrational Energy (zpe) 375.9 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 338.8 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/CEP-31G
B
1.02548

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.262
Li2 0.000 0.000 -1.574

Atom - Atom Distances (Å)
  O1 Li2
O11.8360
Li21.8360

picture of lithium oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.713      
2 Li 0.713      


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 -7.685 7.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.720 0.000 0.000
y 0.000 -6.916 0.000
z 0.000 0.000 3.026
Traceless
 xyz
x -6.776 0.000 0.000
y 0.000 -4.069 0.000
z 0.000 0.000 10.844
Polar
3z2-r221.689
x2-y2-1.805
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.465 0.000 0.000
y 0.000 0.942 0.000
z 0.000 0.000 1.597


<r2> (average value of r2) Å2
<r2> 5.515
(<r2>)1/2 2.348