|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for LiCN (lithium cyanide)
1A' CS
1910171554
InChI=1S/CN.Li/c1-2; INChIKey=KRPAPDCTWMTYHU-UHFFFAOYSA-N
LSDA/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
1.3735 |
-0.6254 |
0.0000 |
|
1.4915 |
-0.2303 |
0.0000 |
| C2 |
-0.6867 |
-0.3701 |
0.0000 |
|
-0.5609 |
-0.5422 |
0.0000 |
| N3 |
0.0000 |
0.5853 |
0.0000 |
|
-0.1584 |
0.5635 |
0.0000 |
Atom - Atom Distances (Å)
| |
Li1 |
C2 |
N3 |
| Li1 |
| 2.0760 |
1.8310 |
| C2 |
2.0760 |
|
1.1767 |
| N3 |
1.8310 |
1.1767 |
|
Maximum atom distance is 2.0760Å
between atoms Li1 and C2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Li1 |
C2 |
N3 |
61.357 |
|
Li1 |
N3 |
C2 |
84.311 |
|
C2 |
Li1 |
N3 |
34.333 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.