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

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-63.263841
Energy at 298.15K 
HF Energy-63.061069
Nuclear repulsion energy15.299243
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/6-311G*
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 3496 3334 7.04      
2 A1 1661 1584 27.12      
3 A1 846 807 85.53      
4 B1 437 417 148.55      
5 B2 3571 3405 13.10      
6 B2 395 377 148.70      

Unscaled Zero Point Vibrational Energy (zpe) 5202.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4960.8 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 CCSD/6-311G*
ABC
12.83699 1.00929 0.93572

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.404
N2 0.000 0.000 0.331
H3 0.000 0.807 0.948
H4 0.000 -0.807 0.948

Atom - Atom Distances (Å)
  Li1 N2 H3 H4
Li11.73492.48712.4871
N21.73491.01631.0163
H32.48711.01631.6143
H42.48711.01631.6143

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 127.422 Li1 N2 H4 127.422
H3 N2 H4 105.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability