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All results from a given calculation for LiNH2 (lithium amide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-63.382559
Energy at 298.15K 
HF Energy-63.080770
Nuclear repulsion energy15.351725
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/aug-cc-pVTZ
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 3523 3395        
2 A1 1556 1500        
3 A1 833 803        
4 B1 439 423        
5 B2 3571 3442        
6 B2 359 346        

Unscaled Zero Point Vibrational Energy (zpe) 5140.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 4954.3 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/aug-cc-pVTZ
ABC
13.12971 1.01343 0.94081

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.401
N2 0.000 0.000 0.329
H3 0.000 0.798 0.952
H4 0.000 -0.798 0.952

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.72972.48432.4843
N21.72971.01241.0124
H32.48431.01241.5962
H42.48431.01241.5962

picture of lithium amide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 N2 H3 127.971 Li1 N2 H4 127.971
H3 N2 H4 104.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability