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

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-63.248911
Energy at 298.15K 
HF Energy-63.053812
Nuclear repulsion energy15.195585
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 CID/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 3557 3287 5.32      
2 A1 1583 1463 13.19      
3 A1 856 791 83.94      
4 B1 386 357 114.00      
5 B2 3625 3349 6.23      
6 B2 359 332 115.64      

Unscaled Zero Point Vibrational Energy (zpe) 5182.8 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4788.9 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 CID/cc-pVDZ
ABC
12.96397 0.98944 0.91928

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

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 0.332
H3 0.000 0.803 0.963
H4 0.000 -0.803 0.963

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.75052.51302.5130
N21.75051.02131.0213
H32.51301.02131.6064
H42.51301.02131.6064

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 128.142 Li1 N2 H4 128.142
H3 N2 H4 103.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability