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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-89.912918
Energy at 298.15K-89.913244
HF Energy-89.761779
Nuclear repulsion energy16.901941
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/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 818 784 0.00      
2 Σu 1080 1037 413.26      
3 Πu 128 123 215.85      
3 Πu 128 123 215.85      

Unscaled Zero Point Vibrational Energy (zpe) 1076.6 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1033.0 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/6-31G
B
0.44466

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.644
Li3 0.000 0.000 -1.644

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.64371.6437
Li21.64373.2874
Li31.64373.2874

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