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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
MP2/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0621 |
1.3753 |
0.0000 |
|
1.3766 |
0.0208 |
0.0000 |
| C2 |
0.0000 |
0.1752 |
0.0000 |
|
0.1751 |
-0.0053 |
0.0000 |
| O3 |
-0.1473 |
-1.1410 |
0.0000 |
|
-1.1449 |
-0.1130 |
0.0000 |
| H4 |
0.7438 |
-1.5510 |
0.0000 |
|
-1.5279 |
0.7901 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
| N1 |
|
1.2017 |
2.5250 |
3.0047 |
| C2 |
1.2017 |
|
1.3244 |
1.8796 |
| O3 |
2.5250 |
1.3244 |
|
0.9809 |
| H4 |
3.0047 |
1.8796 |
0.9809 |
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Maximum atom distance is 3.0047Å
between atoms N1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
176.576 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H4 |
108.322 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.