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

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-63.289888
Energy at 298.15K 
HF Energy-63.064525
Nuclear repulsion energy15.265436
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 MP3=FULL/aug-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 3535 3535 3.50      
2 A1 1553 1553 25.72      
3 A1 862 862 135.16      
4 B1 437 437 115.49      
5 B2 3604 3604 2.52      
6 B2 342 342 113.11      

Unscaled Zero Point Vibrational Energy (zpe) 5166.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5166.7 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 MP3=FULL/aug-cc-pVDZ
ABC
13.00607 1.00440 0.93239

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.407
N2 0.000 0.000 0.329
H3 0.000 0.802 0.959
H4 0.000 -0.802 0.959

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73642.49862.4986
N21.73641.01981.0198
H32.49861.01981.6038
H42.49861.01981.6038

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 128.154 Li1 N2 H4 128.154
H3 N2 H4 103.691
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability