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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
B3PW91/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0165 |
1.3599 |
0.0000 |
|
1.3567 |
0.0952 |
0.0000 |
| C2 |
0.0000 |
0.1843 |
0.0000 |
|
0.1836 |
0.0151 |
0.0000 |
| O3 |
-0.0829 |
-1.1291 |
0.0000 |
|
-1.1185 |
-0.1753 |
0.0000 |
| H4 |
0.7785 |
-1.5922 |
0.0000 |
|
-1.6508 |
0.6451 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
| N1 |
|
1.1758 |
2.4899 |
3.0573 |
| C2 |
1.1758 |
|
1.3160 |
1.9396 |
| O3 |
2.4899 |
1.3160 |
|
0.9780 |
| H4 |
3.0573 |
1.9396 |
0.9780 |
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Maximum atom distance is 3.0573Å
between atoms N1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
175.585 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H4 |
114.655 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.