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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
BLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.6026 |
-1.0971 |
0.0000 |
|
0.0821 |
1.9404 |
0.0000 |
| N2 |
0.5811 |
-1.0362 |
0.0000 |
|
-0.4812 |
1.0862 |
0.0000 |
| C3 |
0.0000 |
0.0533 |
0.0000 |
|
0.0427 |
-0.0319 |
0.0000 |
| O4 |
-0.7088 |
1.0038 |
0.0000 |
|
0.3788 |
-1.1690 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
1.0233 |
1.9727 |
3.1235 |
| N2 |
1.0233 |
|
1.2348 |
2.4136 |
| C3 |
1.9727 |
1.2348 |
|
1.1857 |
| O4 |
3.1235 |
2.4136 |
1.1857 |
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Maximum atom distance is 3.1235Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
171.363 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
121.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.