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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
M06-2X/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
1.4319 |
-0.5874 |
0.0000 |
|
-1.5234 |
0.2730 |
0.0000 |
| C2 |
-0.7159 |
-0.3627 |
0.0000 |
|
0.6236 |
0.5052 |
0.0000 |
| N3 |
0.0000 |
0.5627 |
0.0000 |
|
0.1184 |
-0.5501 |
0.0000 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
N3 |
| Li1 |
| 2.1595 |
1.8366 |
| C2 |
2.1595 |
|
1.1700 |
| N3 |
1.8366 |
1.1700 |
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Maximum atom distance is 2.1595Å
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 |
58.245 |
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Li1 |
N3 |
C2 |
88.956 |
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C2 |
Li1 |
N3 |
32.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.