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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
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.9130 |
-1.6523 |
0.0000 |
|
-1.7558 |
0.6935 |
0.0000 |
| N2 |
0.0580 |
-1.1476 |
0.0000 |
|
-1.1456 |
-0.0897 |
0.0000 |
| C3 |
0.0000 |
0.0482 |
0.0000 |
|
0.0478 |
0.0062 |
0.0000 |
| O4 |
-0.1649 |
1.1746 |
0.0000 |
|
1.1860 |
-0.0128 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
0.9928 |
1.9300 |
3.0254 |
| N2 |
0.9928 |
|
1.1972 |
2.3329 |
| C3 |
1.9300 |
1.1972 |
|
1.1384 |
| O4 |
3.0254 |
2.3329 |
1.1384 |
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Maximum atom distance is 3.0254Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
174.450 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
123.330 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.