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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)
1Σ C*V
1910171554
InChI=1S/CHNO/c1-2-3/h1H INChIKey=UXKUODQYLDZXDL-UHFFFAOYSA-N
wB97X-D/Def2TZVPP
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| O1 |
0.0000 |
0.0000 |
1.1731 |
| N2 |
0.0000 |
0.0000 |
-0.0189 |
| C3 |
0.0000 |
0.0000 |
-1.1703 |
| H4 |
0.0000 |
0.0000 |
-2.2309 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
C3 |
H4 |
| O1 |
|
1.1920 |
2.3434 |
3.4040 |
| N2 |
1.1920 |
|
1.1514 |
2.2120 |
| C3 |
2.3434 |
1.1514 |
|
1.0606 |
| H4 |
3.4040 |
2.2120 |
1.0606 |
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Maximum atom distance is 3.4040Å
between atoms O1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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N2 |
C3 |
H4 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.