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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 LiCN (lithium cyanide)
1A' CS
1910171554
InChI=1S/CN.Li/c1-2; INChIKey=KRPAPDCTWMTYHU-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
1.4358 |
-0.5934 |
0.0000 |
|
-1.5480 |
0.1309 |
0.0000 |
| C2 |
-0.7179 |
-0.3734 |
0.0000 |
|
0.5712 |
0.5732 |
0.0000 |
| N3 |
0.0000 |
0.5743 |
0.0000 |
|
0.1739 |
-0.5474 |
0.0000 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
N3 |
| Li1 |
| 2.1649 |
1.8507 |
| C2 |
2.1649 |
|
1.1889 |
| N3 |
1.8507 |
1.1889 |
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Maximum atom distance is 2.1649Å
between atoms Li1 and C2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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Li1 |
C2 |
N3 |
58.689 |
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Li1 |
N3 |
C2 |
88.022 |
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C2 |
Li1 |
N3 |
33.289 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.