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

CCSD(T)/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.6137   -1.6137 0.0000 0.0000
C2 0.0000 0.0000 0.4008   0.4008 0.0000 0.0000
H3 0.0000 1.0167 0.8120   0.8120 -0.1952 0.9978
H4 -0.8805 -0.5083 0.8120   0.8120 -0.7665 -0.6679
H5 0.8805 -0.5083 0.8120   0.8120 0.9617 -0.3299
Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li1 2.0145 2.6301 2.6301 2.6301
C2 2.0145 1.0967 1.0967 1.0967
H3 2.6301 1.0967 1.7610 1.7610
H4 2.6301 1.0967 1.7610 1.7610
H5 2.6301 1.0967 1.7610 1.7610
Maximum atom distance is 2.6301Å between atoms Li1 and H3.
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 112.019 Li1 C2 H4 112.019
Li1 C2 H5 112.019 H3 C2 H4 106.808
H3 C2 H5 106.808 H4 C2 H5 106.808

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