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

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-90.085383
Energy at 298.15K-90.085682
HF Energy-89.808365
Nuclear repulsion energy17.118526
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 CCD/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 796 744 0.00      
2 Σu 1047 978 378.20      
3 Πu 121 113 229.80      
3 Πu 121 113 229.80      

Unscaled Zero Point Vibrational Energy (zpe) 1042.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 973.7 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 CCD/cc-pVTZ
B
0.45613

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.623
Li3 0.000 0.000 -1.623

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.62291.6229
Li21.62293.2458
Li31.62293.2458

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