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

using model chemistry: QCISD/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-63.286843
Energy at 298.15K 
HF Energy-63.065482
Nuclear repulsion energy15.108817
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/daug-cc-pVDZ
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 3485 3485 5.12      
2 A1 1562 1562 18.22      
3 A1 797 797 127.18      
4 B1 418 418 92.16      
5 B2 3558 3558 4.84      
6 B2 403 403 102.82      

Unscaled Zero Point Vibrational Energy (zpe) 5111.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5111.8 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/daug-cc-pVDZ
ABC
12.88983 0.97063 0.90266

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.432
N2 0.000 0.000 0.337
H3 0.000 0.806 0.967
H4 0.000 -0.806 0.967

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.76902.53082.5308
N21.76901.02271.0227
H32.53081.02271.6110
H42.53081.02271.6110

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 128.038 Li1 N2 H4 128.038
H3 N2 H4 103.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability