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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
PBE1PBE/6-31+G**
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.0000 |
0.0000 |
1.1825 |
N2 |
0.0000 |
0.0000 |
-0.0194 |
C3 |
0.0000 |
0.0000 |
-1.1800 |
H4 |
0.0000 |
0.0000 |
-2.2441 |
Atom - Atom Distances (Å)
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O1 |
N2 |
C3 |
H4 |
O1 |
|
1.2019 |
2.3624 |
3.4266 |
N2 |
1.2019 |
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1.1605 |
2.2246 |
C3 |
2.3624 |
1.1605 |
|
1.0641 |
H4 |
3.4266 |
2.2246 |
1.0641 |
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Maximum atom distance is 3.4266Å
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 |
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.