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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0870 |
-0.5930 |
0.0000 |
|
-1.2378 |
-0.0346 |
0.0000 |
| N2 |
0.0000 |
0.0797 |
0.0000 |
|
0.0362 |
0.0710 |
0.0000 |
| C3 |
1.1639 |
0.4630 |
0.0000 |
|
1.2473 |
-0.1162 |
0.0000 |
| H4 |
1.7122 |
1.4082 |
0.0000 |
|
2.1650 |
0.4769 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
C3 |
H4 |
| O1 |
|
1.2783 |
2.4863 |
3.4410 |
| N2 |
1.2783 |
|
1.2254 |
2.1671 |
| C3 |
2.4863 |
1.2254 |
|
1.0927 |
| H4 |
3.4410 |
2.1671 |
1.0927 |
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Maximum atom distance is 3.4410Å
between atoms O1 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
C3 |
166.471 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C3 |
H4 |
138.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.