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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-88.713216
Energy at 298.15K-88.713640
HF Energy-88.579359
Nuclear repulsion energy17.759391
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/STO-3G
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 983 874 0.00      
2 Σu 1205 1071 589.52      
3 Πu 167 148 27.44      
3 Πu 167 148 27.44      

Unscaled Zero Point Vibrational Energy (zpe) 1260.4 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1120.4 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/STO-3G
B
0.49092

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

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 1.564
Li3 0.000 0.000 -1.564

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.56431.5643
Li21.56433.1287
Li31.56433.1287

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