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

using model chemistry: HF/6-31+G**

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 HF/6-31+G**
 hartrees
Energy at 0K-89.777936
Energy at 298.15K-89.778319
HF Energy-89.777936
Nuclear repulsion energy17.238111
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/6-31+G**
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 832 752 0.00      
2 Σu 1105 999 437.04      
3 Πu 142 128 273.75      
3 Πu 142 128 273.75      

Unscaled Zero Point Vibrational Energy (zpe) 1110.5 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 1004.1 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/6-31+G**
B
0.46252

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

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 1.612
Li3 0.000 0.000 -1.612

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.61171.6117
Li21.61173.2233
Li31.61173.2233

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 HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.890      
2 Li 0.445      
3 Li 0.445      


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 -12.379 0.000 0.000
y 0.000 -12.379 0.000
z 0.000 0.000 11.863
Traceless
 xyz
x -12.121 0.000 0.000
y 0.000 -12.121 0.000
z 0.000 0.000 24.242
Polar
3z2-r248.484
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 3.368 0.000 0.000
y 0.000 3.368 0.000
z 0.000 0.000 4.152


<r2> (average value of r2) Å2
<r2> 18.269
(<r2>)1/2 4.274