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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-90.131601
Energy at 298.15K-90.131805
HF Energy-89.814652
Nuclear repulsion energy16.894413
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/aug-cc-pVQZ
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 748 711 0.00      
2 Σu 992 942 331.18      
3 Πu 102 97 215.61      
3 Πu 102 97 215.61      

Unscaled Zero Point Vibrational Energy (zpe) 971.8 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 922.9 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/aug-cc-pVQZ
B
0.44426

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

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
O11.64441.6444
Li21.64443.2889
Li31.64443.2889

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