|
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 ICN (Cyanogen iodide)
1Σ C*V
1910171554
InChI=1S/CIN/c2-1-3 INChIKey=WPBXOELOQKLBDF-UHFFFAOYSA-N
B97D3/STO-3G
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| I1 |
0.0000 |
0.0000 |
0.5276 |
| C2 |
0.0000 |
0.0000 |
-1.4973 |
| N3 |
0.0000 |
0.0000 |
-2.7114 |
Atom - Atom Distances (Å)
| |
I1 |
C2 |
N3 |
| I1 |
| 2.0249 |
3.2390 |
| C2 |
2.0249 |
|
1.2141 |
| N3 |
3.2390 |
1.2141 |
|
Maximum atom distance is 3.2390Å
between atoms I1 and N3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
I1 |
C2 |
N3 |
180.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.