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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
HF/Def2TZVPP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
0.0000 |
0.0000 |
-1.4888 |
|
-1.4888 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.4185 |
|
0.4185 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0358 |
0.6519 |
|
0.6519 |
-0.2329 |
1.0093 |
| H4 |
-0.8970 |
-0.5179 |
0.6519 |
|
0.6519 |
-0.7576 |
-0.7063 |
| H5 |
0.8970 |
-0.5179 |
0.6519 |
|
0.6519 |
0.9905 |
-0.3029 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
H3 |
H4 |
H5 |
| Li1 |
| 1.9072 |
2.3781 |
2.3781 |
2.3781 |
| C2 |
1.9072 |
|
1.0618 |
1.0618 |
1.0618 |
| H3 |
2.3781 |
1.0618 |
| 1.7941 |
1.7941 |
| H4 |
2.3781 |
1.0618 |
1.7941 |
| 1.7941 |
| H5 |
2.3781 |
1.0618 |
1.7941 |
1.7941 |
|
Maximum atom distance is 2.3781Å
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 |
102.699 |
|
Li1 |
C2 |
H4 |
102.699 |
|
Li1 |
C2 |
H5 |
102.699 |
|
H3 |
C2 |
H4 |
115.310 |
|
H3 |
C2 |
H5 |
115.310 |
|
H4 |
C2 |
H5 |
115.310 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.