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All results from a given calculation for Li2O (dilithium oxide)

using model chemistry: SVWN/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at SVWN/6-31G*
 hartrees
Energy at 0K-89.759604
Energy at 298.15K-89.759882
HF Energy-89.759604
Nuclear repulsion energy17.158856
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 SVWN/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 Σg 817 802 0.00      
2 Σu 1072 1052 334.64      
3 Πu 115 113 167.49      
3 Πu 115 113 167.49      

Unscaled Zero Point Vibrational Energy (zpe) 1059.7 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 1039.6 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 SVWN/6-31G*
B
0.45828

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.000
Li2 0.000 0.000 1.619
Li3 0.000 0.000 -1.619

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.61911.6191
Li21.61913.2382
Li31.61913.2382

picture of dilithium oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li2 O1 Li3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.705      
2 Li 0.352      
3 Li 0.352      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.518 0.000 0.000
y 0.000 -13.518 0.000
z 0.000 0.000 8.591
Traceless
 xyz
x -11.055 0.000 0.000
y 0.000 -11.055 0.000
z 0.000 0.000 22.109
Polar
3z2-r244.218
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 5.961 0.000 0.000
y 0.000 5.961 0.000
z 0.000 0.000 9.309


<r2> (average value of r2) Å2
<r2> 19.569
(<r2>)1/2 4.424