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

using model chemistry: QCISD/3-21G*

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 QCISD/3-21G*
 hartrees
Energy at 0K-89.447996
Energy at 298.15K-89.448062
HF Energy-89.285319
Nuclear repulsion energy17.030479
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 QCISD/3-21G*
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 817 786 0.00      
2 Σu 1076 1034 252.94      
3 Πu 55 53 111.15      
3 Πu 55 53 111.15      

Unscaled Zero Point Vibrational Energy (zpe) 1001.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 962.4 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 QCISD/3-21G*
B
0.45145

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

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 1.631
Li3 0.000 0.000 -1.631

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.63131.6313
Li21.63133.2626
Li31.63133.2626

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