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

QCISD(T)=FULL/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.6076   -1.6076 0.0000 0.0000
C2 0.0000 0.0000 0.4003   0.4003 0.0000 0.0000
H3 0.0000 1.0192 0.8070   0.8070 0.3785 0.9463
H4 -0.8827 -0.5096 0.8070   0.8070 -1.0088 -0.1453
H5 0.8827 -0.5096 0.8070   0.8070 0.6303 -0.8010
Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li1 2.0079 2.6209 2.6209 2.6209
C2 2.0079 1.0974 1.0974 1.0974
H3 2.6209 1.0974 1.7653 1.7653
H4 2.6209 1.0974 1.7653 1.7653
H5 2.6209 1.0974 1.7653 1.7653
Maximum atom distance is 2.6209Å 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 111.754 Li1 C2 H4 111.754
Li1 C2 H5 111.754 H3 C2 H4 107.095
H3 C2 H5 107.095 H4 C2 H5 107.095

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