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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 (cyanate)
1Σ C*V
1910171554
InChI=1S/CHNO/c2-1-3/h3H/p-1 INChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-M
MP2_cp/3-21G
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
0.0000 |
0.0000 |
-1.2965 |
| C2 |
0.0000 |
0.0000 |
-0.0732 |
| O3 |
0.0000 |
0.0000 |
1.1893 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
| N1 |
|
1.2233 |
2.4858 |
| C2 |
1.2233 |
|
1.2625 |
| O3 |
2.4858 |
1.2625 |
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Maximum atom distance is 2.4858Å
between atoms N1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.