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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3Li (methyl lithium)
1A1 C3V
1910171554
InChI=1S/CH3.Li/h1H3; INChIKey=DVSDBMFJEQPWNO-UHFFFAOYSA-N
PBEPBE/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 |
-1.4799 |
|
0.0000 |
1.4799 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.4183 |
|
0.0000 |
-0.4183 |
-0.0000 |
| H3 |
0.0000 |
1.0449 |
0.6433 |
|
1.0449 |
-0.6433 |
-0.0000 |
| H4 |
-0.9049 |
-0.5225 |
0.6433 |
|
-0.5225 |
-0.6433 |
0.9049 |
| H5 |
0.9049 |
-0.5225 |
0.6433 |
|
-0.5225 |
-0.6433 |
-0.9049 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
H3 |
H4 |
H5 |
| Li1 |
| 1.8982 |
2.3664 |
2.3664 |
2.3664 |
| C2 |
1.8982 |
|
1.0688 |
1.0688 |
1.0688 |
| H3 |
2.3664 |
1.0688 |
| 1.8098 |
1.8098 |
| H4 |
2.3664 |
1.0688 |
1.8098 |
| 1.8098 |
| H5 |
2.3664 |
1.0688 |
1.8098 |
1.8098 |
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Maximum atom distance is 2.3664Å
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 |
102.148 |
|
Li1 |
C2 |
H4 |
102.148 |
|
Li1 |
C2 |
H5 |
102.148 |
|
H3 |
C2 |
H4 |
115.694 |
|
H3 |
C2 |
H5 |
115.694 |
|
H4 |
C2 |
H5 |
115.694 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.