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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 HOCN (cyanic acid)
1A' CS
1910171554
InChI=1S/CHNO/c2-1-3/h3H INChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-N
B3LYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0720 |
1.3341 |
0.0000 |
|
1.3285 |
0.1418 |
0.0000 |
| C2 |
0.0000 |
0.1808 |
0.0000 |
|
0.1805 |
0.0095 |
0.0000 |
| O3 |
-0.1511 |
-1.1079 |
0.0000 |
|
-1.0984 |
-0.2089 |
0.0000 |
| H4 |
0.7049 |
-1.5600 |
0.0000 |
|
-1.5948 |
0.6222 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
| N1 |
|
1.1555 |
2.4521 |
2.9625 |
| C2 |
1.1555 |
|
1.2974 |
1.8781 |
| O3 |
2.4521 |
1.2974 |
|
0.9681 |
| H4 |
2.9625 |
1.8781 |
0.9681 |
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Maximum atom distance is 2.9625Å
between atoms N1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
176.884 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H4 |
111.157 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.