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)=FULL/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Li1 0.0000 0.0000 -1.6153   -1.6153 0.0000 0.0000
C2 0.0000 0.0000 0.3948   0.3948 0.0000 0.0000
H3 0.0000 1.0264 0.8258   0.8258 0.3812 0.9530
H4 -0.8889 -0.5132 0.8258   0.8258 -1.0159 -0.1464
H5 0.8889 -0.5132 0.8258   0.8258 0.6347 -0.8066
Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li1 2.0100 2.6481 2.6481 2.6481
C2 2.0100 1.1132 1.1132 1.1132
H3 2.6481 1.1132 1.7778 1.7778
H4 2.6481 1.1132 1.7778 1.7778
H5 2.6481 1.1132 1.7778 1.7778
Maximum atom distance is 2.6481Å 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 112.778 Li1 C2 H4 112.778
Li1 C2 H5 112.778 H3 C2 H4 105.972
H3 C2 H5 105.972 H4 C2 H5 105.971

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