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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-89.928609
Energy at 298.15K-89.928849
HF Energy-89.760768
Nuclear repulsion energy16.700358
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 MP2=FULL/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 763 725 0.00      
2 Σu 1025 974 354.96      
3 Πu 110 105 177.51      
3 Πu 110 105 177.51      

Unscaled Zero Point Vibrational Energy (zpe) 1004.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 954.3 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 MP2=FULL/6-31G
B
0.43412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.664
Li3 0.000 0.000 -1.664

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.66351.6635
Li21.66353.3271
Li31.66353.3271

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