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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-90.053022
Energy at 298.15K-90.053615
HF Energy-89.789573
Nuclear repulsion energy17.129129
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 CCSD=FULL/aug-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 843 843 0.00      
2 Σu 1096 1096 367.85      
3 Πu 207 207 215.68      
3 Πu 207 207 215.68      

Unscaled Zero Point Vibrational Energy (zpe) 1176.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1176.5 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 CCSD=FULL/aug-cc-pVDZ
B
0.45670

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-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 1.622
Li3 0.000 0.000 -1.622

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.62191.6219
Li21.62193.2438
Li31.62193.2438

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