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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
B2PLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-0.7569 |
-0.9078 |
0.0000 |
|
1.0099 |
0.6141 |
0.0000 |
N2 |
0.0000 |
0.0216 |
0.0000 |
|
-0.0070 |
-0.0204 |
0.0000 |
C3 |
0.7976 |
0.8802 |
0.0000 |
|
-1.0395 |
-0.5748 |
0.0000 |
H4 |
1.2695 |
1.8299 |
0.0000 |
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-1.7932 |
-1.3208 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 |
|
1.1986 |
2.3693 |
3.4060 |
N2 |
1.1986 |
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1.1719 |
2.2094 |
C3 |
2.3693 |
1.1719 |
|
1.0605 |
H4 |
3.4060 |
2.2094 |
1.0605 |
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Maximum atom distance is 3.4060Å
between atoms O1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
176.268 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C3 |
H4 |
163.527 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.