return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3Li (methyl lithium) 1A1 C3V

1910171554
InChI=1S/CH3.Li/h1H3; INChIKey=DVSDBMFJEQPWNO-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.4888   -1.4888 0.0000 0.0000
C2 0.0000 0.0000 0.4185   0.4185 0.0000 0.0000
H3 0.0000 1.0358 0.6519   0.6519 -0.2329 1.0093
H4 -0.8970 -0.5179 0.6519   0.6519 -0.7576 -0.7063
H5 0.8970 -0.5179 0.6519   0.6519 0.9905 -0.3029
Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li1 1.9072 2.3781 2.3781 2.3781
C2 1.9072 1.0618 1.0618 1.0618
H3 2.3781 1.0618 1.7941 1.7941
H4 2.3781 1.0618 1.7941 1.7941
H5 2.3781 1.0618 1.7941 1.7941
Maximum atom distance is 2.3781Å between atoms Li1 and H4.
picture of methyl lithium
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Li1 C2 H3 102.699 Li1 C2 H4 102.699
Li1 C2 H5 102.699 H3 C2 H4 115.310
H3 C2 H5 115.310 H4 C2 H5 115.310

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.