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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 HNCO (Isocyanic acid)
1A' CS
1910171554
InChI=1S/CHNO/c2-1-3/h2H INChIKey=OWIKHYCFFJSOEH-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.4929 |
-1.2441 |
0.0000 |
|
-1.6875 |
0.9637 |
0.0000 |
| N2 |
0.5104 |
-1.0399 |
0.0000 |
|
-1.1527 |
0.1146 |
0.0000 |
| C3 |
0.0000 |
0.0545 |
0.0000 |
|
0.0511 |
0.0191 |
0.0000 |
| O4 |
-0.6332 |
1.0245 |
0.0000 |
|
1.1812 |
-0.2351 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
1.0035 |
1.9787 |
3.1092 |
| N2 |
1.0035 |
|
1.2075 |
2.3600 |
| C3 |
1.9787 |
1.2075 |
|
1.1584 |
| O4 |
3.1092 |
2.3600 |
1.1584 |
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Maximum atom distance is 3.1092Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
171.868 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
126.745 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.