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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-90.201790
Energy at 298.15K-90.202009
HF Energy-89.815819
Nuclear repulsion energy17.199540
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(T)=FULL/cc-pVQZ
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 793 765 0.00      
2 Σu 1027 992 0.00      
3 Πu 100 96 0.00      
3 Πu 100 96 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1009.6 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 974.9 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(T)=FULL/cc-pVQZ
B
0.46066

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

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 1.615
Li3 0.000 0.000 -1.615

Atom - Atom Distances (Å)
  O1 Li2 Li3
O11.61491.6149
Li21.61493.2298
Li31.61493.2298

picture of dilithium oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability