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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0871 |
1.3361 |
0.0000 |
|
1.3235 |
0.2030 |
0.0000 |
| C2 |
0.0000 |
0.1776 |
0.0000 |
|
0.1770 |
0.0155 |
0.0000 |
| O3 |
-0.1632 |
-1.1084 |
0.0000 |
|
-1.0900 |
-0.2590 |
0.0000 |
| H4 |
0.6954 |
-1.5518 |
0.0000 |
|
-1.6064 |
0.5577 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
| N1 |
|
1.1618 |
2.4573 |
2.9513 |
| C2 |
1.1618 |
|
1.2963 |
1.8640 |
| O3 |
2.4573 |
1.2963 |
|
0.9663 |
| H4 |
2.9513 |
1.8640 |
0.9663 |
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Maximum atom distance is 2.9513Å
between atoms N1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
177.070 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H4 |
110.087 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.