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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-90.153136
Energy at 298.15K-90.153436
HF Energy-89.810065
Nuclear repulsion energy17.076959
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/aug-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 767 730 0.00      
2 Σu 1011 962 333.70      
3 Πu 126 120 216.32      
3 Πu 126 120 216.32      

Unscaled Zero Point Vibrational Energy (zpe) 1014.9 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 965.6 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/aug-cc-pVTZ
B
0.45392

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-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 1.627
Li3 0.000 0.000 -1.627

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.62691.6269
Li21.62693.2537
Li31.62693.2537

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