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

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-63.235600
Energy at 298.15K 
HF Energy-63.041483
Nuclear repulsion energy15.176941
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/6-31G*
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 3482 3288 2.18      
2 A1 1635 1544 17.63      
3 A1 841 795 73.09      
4 B1 405 383 133.87      
5 B2 3561 3363 9.39      
6 B2 391 369 148.45      

Unscaled Zero Point Vibrational Energy (zpe) 5157.6 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4870.3 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/6-31G*
ABC
12.75437 0.98654 0.91571

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.420
N2 0.000 0.000 0.335
H3 0.000 0.810 0.957
H4 0.000 -0.810 0.957

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75552.51162.5116
N21.75551.02111.0211
H32.51161.02111.6195
H42.51161.02111.6195

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 127.527 Li1 N2 H4 127.527
H3 N2 H4 104.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability