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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
MP4/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
1.4075 |
-0.6327 |
0.0000 |
|
-1.5248 |
0.2370 |
0.0000 |
| C2 |
-0.7037 |
-0.3766 |
0.0000 |
|
0.5788 |
0.5496 |
0.0000 |
| N3 |
0.0000 |
0.5939 |
0.0000 |
|
0.1574 |
-0.5727 |
0.0000 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
N3 |
| Li1 |
| 2.1267 |
1.8670 |
| C2 |
2.1267 |
|
1.1988 |
| N3 |
1.8670 |
1.1988 |
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Maximum atom distance is 2.1267Å
between atoms Li1 and C2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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Li1 |
C2 |
N3 |
60.970 |
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Li1 |
N3 |
C2 |
84.874 |
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C2 |
Li1 |
N3 |
34.157 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.