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

using model chemistry: LSDA/TZVP

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 LSDA/TZVP
 hartrees
Energy at 0K-89.790485
Energy at 298.15K-89.790590
HF Energy-89.790485
Nuclear repulsion energy17.251308
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 LSDA/TZVP
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 807 798 0.00      
2 Σu 1048 1036 346.07      
3 Πu 66 65 228.55      
3 Πu 66 65 228.55      

Unscaled Zero Point Vibrational Energy (zpe) 993.9 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 982.3 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 LSDA/TZVP
B
0.46323

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

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 1.610
Li3 0.000 0.000 -1.610

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.61041.6104
Li21.61043.2208
Li31.61043.2208

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 LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.007      
2 Li 0.504      
3 Li 0.504      


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 -12.242 0.000 0.000
y 0.000 -12.242 0.000
z 0.000 0.000 9.767
Traceless
 xyz
x -11.005 0.000 0.000
y 0.000 -11.005 0.000
z 0.000 0.000 22.010
Polar
3z2-r244.019
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 3.826 0.000 0.000
y 0.000 3.826 0.000
z 0.000 0.000 5.814


<r2> (average value of r2) Å2
<r2> 18.625
(<r2>)1/2 4.316