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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-89.808772
Energy at 298.15K-89.809196
HF Energy-89.808772
Nuclear repulsion energy17.389416
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/cc-pVTZ
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 837 761 0.00      
2 Σu 1107 1008 418.48      
3 Πu 152 139 261.08      
3 Πu 152 139 261.08      

Unscaled Zero Point Vibrational Energy (zpe) 1124.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1023.1 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/cc-pVTZ
B
0.47068

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

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 1.598
Li3 0.000 0.000 -1.598

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.59761.5976
Li21.59763.1953
Li31.59763.1953

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.587      
2 Li 0.293      
3 Li 0.293      


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 -12.216 0.000 0.000
y 0.000 -12.216 0.000
z 0.000 0.000 11.617
Traceless
 xyz
x -11.917 0.000 0.000
y 0.000 -11.917 0.000
z 0.000 0.000 23.833
Polar
3z2-r247.667
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 4.140 0.000 0.000
y 0.000 4.140 0.000
z 0.000 0.000 3.830


<r2> (average value of r2) Å2
<r2> 17.983
(<r2>)1/2 4.241