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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
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.5962 |
-1.1155 |
0.0000 |
|
0.2562 |
1.9305 |
0.0000 |
| N2 |
0.5964 |
-1.0188 |
0.0000 |
|
-0.3481 |
1.1281 |
0.0000 |
| C3 |
0.0000 |
0.0524 |
0.0000 |
|
0.0386 |
-0.0354 |
0.0000 |
| O4 |
-0.7214 |
0.9917 |
0.0000 |
|
0.2436 |
-1.2019 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
1.0045 |
1.9779 |
3.1323 |
| N2 |
1.0045 |
|
1.2260 |
2.4039 |
| C3 |
1.9779 |
1.2260 |
|
1.1844 |
| O4 |
3.1323 |
2.4039 |
1.1844 |
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Maximum atom distance is 3.1323Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
171.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
124.631 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.