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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-89.999701
Energy at 298.15K-89.999782
HF Energy-89.768629
Nuclear repulsion energy16.754436
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 MP2/6-31G**
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 772 723 0.00      
2 Σu 1024 959 359.56      
3 Πu 65 61 164.78      
3 Πu 65 61 164.78      

Unscaled Zero Point Vibrational Energy (zpe) 963.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 901.9 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 MP2/6-31G**
B
0.43693

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 1.658
Li3 0.000 0.000 -1.658

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.65821.6582
Li21.65823.3164
Li31.65823.3164

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