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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-63.338284
Energy at 298.15K 
HF Energy-63.078102
Nuclear repulsion energy15.232780
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(T)/6-311+G(3df,2p)
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 3500 3338        
2 A1 1560 1488        
3 A1 806 769        
4 B1 419 400        
5 B2 3567 3402        
6 B2 380 362        

Unscaled Zero Point Vibrational Energy (zpe) 5115.7 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 4878.8 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(T)/6-311+G(3df,2p)
ABC
13.04466 0.98980 0.91999

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.418
N2 0.000 0.000 0.334
H3 0.000 0.801 0.959
H4 0.000 -0.801 0.959

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75142.50812.5081
N21.75141.01601.0160
H32.50811.01601.6014
H42.50811.01601.6014

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 127.994 Li1 N2 H4 127.994
H3 N2 H4 104.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability