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All results from a given calculation for Li3N (trilithium nitride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A'
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-77.072405
Energy at 298.15K-77.073244
HF Energy-76.762136
Nuclear repulsion energy23.829684
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)/aug-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 A1' 654 628        
2 A2" 74 71        
3 E' 856 823        
3 E' 856 823        
4 E' 197 189        
4 E' 193 186        

Unscaled Zero Point Vibrational Energy (zpe) 1414.7 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1360.1 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)/aug-cc-pVQZ
ABC
0.52617 0.52617 0.26308

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Li2 0.000 1.745 0.000
Li3 1.511 -0.872 0.000
Li4 -1.511 -0.872 0.000

Atom - Atom Distances (Å)
  N1 Li2 Li3 Li4
N11.74481.74481.7448
Li21.74483.02213.0221
Li31.74483.02213.0221
Li41.74483.02213.0221

picture of trilithium nitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li2 N1 Li3 120.000 Li2 N1 Li4 120.000
Li3 N1 Li4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability