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

using model chemistry: MP3=FULL/cc-pVDZ

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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-89.999613
Energy at 298.15K-89.999939
HF Energy-89.783867
Nuclear repulsion energy17.019796
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 MP3=FULL/cc-pVDZ
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 811 762 0.00      
2 Σu 1079 1014 397.74      
3 Πu 127 119 214.62      
3 Πu 127 119 214.62      

Unscaled Zero Point Vibrational Energy (zpe) 1071.5 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1007.6 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 MP3=FULL/cc-pVDZ
B
0.45088

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

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 1.632
Li3 0.000 0.000 -1.632

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.63231.6323
Li21.63233.2646
Li31.63233.2646

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