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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
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2167 |
-1.5085 |
0.0000 |
|
-0.7974 |
1.7664 |
0.0000 |
| N2 |
0.2873 |
-1.1270 |
0.0000 |
|
-0.8762 |
0.7649 |
0.0000 |
| C3 |
0.0000 |
0.0488 |
0.0000 |
|
0.0436 |
-0.0220 |
0.0000 |
| O4 |
-0.4035 |
1.1381 |
0.0000 |
|
0.8337 |
-0.8736 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
C3 |
O4 |
| H1 |
|
1.0046 |
1.9763 |
3.1032 |
| N2 |
1.0046 |
|
1.2105 |
2.3682 |
| C3 |
1.9763 |
1.2105 |
|
1.1616 |
| O4 |
3.1032 |
2.3682 |
1.1616 |
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Maximum atom distance is 3.1032Å
between atoms H1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
O4 |
173.406 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C3 |
126.047 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.