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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 HCNO (fulminic acid)
1A' CS
1910171554
InChI=1S/CHNO/c1-2-3/h1H INChIKey=UXKUODQYLDZXDL-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.8247 |
-0.8556 |
0.0000 |
|
-1.1883 |
0.0104 |
0.0000 |
| N2 |
0.0000 |
0.0286 |
0.0000 |
|
0.0204 |
-0.0200 |
0.0000 |
| C3 |
0.8783 |
0.8109 |
0.0000 |
|
1.1940 |
0.0592 |
0.0000 |
| H4 |
1.3279 |
1.7787 |
0.0000 |
|
2.1997 |
-0.2976 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
C3 |
H4 |
| O1 |
|
1.2091 |
2.3828 |
3.4020 |
| N2 |
1.2091 |
|
1.1762 |
2.1969 |
| C3 |
2.3828 |
1.1762 |
|
1.0672 |
| H4 |
3.4020 |
2.1969 |
1.0672 |
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Maximum atom distance is 3.4020Å
between atoms O1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
C3 |
174.700 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
H4 |
156.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.