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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
BLYP/cc-pVTZ
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.0191 |
1.3486 |
0.0000 |
C2 |
0.0000 |
0.1820 |
0.0000 |
O3 |
-0.1131 |
-1.1240 |
0.0000 |
H4 |
0.7713 |
-1.5404 |
0.0000 |
Atom - Atom Distances (Å)
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N1 |
C2 |
O3 |
H4 |
N1 |
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1.1668 |
2.4762 |
2.9853 |
C2 |
1.1668 |
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1.3109 |
1.8872 |
O3 |
2.4762 |
1.3109 |
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0.9775 |
H4 |
2.9853 |
1.8872 |
0.9775 |
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Maximum atom distance is 2.9853Å
between atoms N1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
O3 |
175.987 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
O3 |
H4 |
110.262 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.