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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
B2PLYP/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 |
-1.5960 |
|
-1.5960 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.3937 |
|
0.3937 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0173 |
0.8086 |
|
0.8086 |
-0.3247 |
0.9641 |
| H4 |
-0.8810 |
-0.5086 |
0.8086 |
|
0.8086 |
-0.6726 |
-0.7632 |
| H5 |
0.8810 |
-0.5086 |
0.8086 |
|
0.8086 |
0.9973 |
-0.2009 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
H3 |
H4 |
H5 |
| Li1 |
| 1.9896 |
2.6110 |
2.6109 |
2.6109 |
| C2 |
1.9896 |
|
1.0987 |
1.0987 |
1.0987 |
| H3 |
2.6110 |
1.0987 |
| 1.7620 |
1.7620 |
| H4 |
2.6109 |
1.0987 |
1.7620 |
| 1.7620 |
| H5 |
2.6109 |
1.0987 |
1.7620 |
1.7620 |
|
Maximum atom distance is 2.6110Å
between atoms Li1 and H3.
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 |
112.191 |
|
Li1 |
C2 |
H4 |
112.191 |
|
Li1 |
C2 |
H5 |
112.191 |
|
H3 |
C2 |
H4 |
106.620 |
|
H3 |
C2 |
H5 |
106.620 |
|
H4 |
C2 |
H5 |
106.620 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.