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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3Li (methyl lithium)
1A1 C3V
1910171554
InChI=1S/CH3.Li/h1H3; INChIKey=DVSDBMFJEQPWNO-UHFFFAOYSA-N
B3LYP/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 |
-1.5811 |
|
-1.5811 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3928 |
|
0.3928 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0260 |
0.7955 |
|
0.7955 |
-0.1099 |
1.0201 |
| H4 |
-0.8886 |
-0.5130 |
0.7955 |
|
0.7955 |
-0.8285 |
-0.6053 |
| H5 |
0.8886 |
-0.5130 |
0.7955 |
|
0.7955 |
0.9384 |
-0.4148 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
H3 |
H4 |
H5 |
| Li1 |
| 1.9739 |
2.5887 |
2.5887 |
2.5887 |
| C2 |
1.9739 |
|
1.1022 |
1.1022 |
1.1022 |
| H3 |
2.5887 |
1.1022 |
| 1.7771 |
1.7771 |
| H4 |
2.5887 |
1.1022 |
1.7771 |
| 1.7771 |
| H5 |
2.5887 |
1.1022 |
1.7771 |
1.7771 |
|
Maximum atom distance is 2.5887Å
between atoms Li1 and H4.
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 |
111.432 |
|
Li1 |
C2 |
H4 |
111.432 |
|
Li1 |
C2 |
H5 |
111.432 |
|
H3 |
C2 |
H4 |
107.442 |
|
H3 |
C2 |
H5 |
107.442 |
|
H4 |
C2 |
H5 |
107.442 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.