Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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AM1
9 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.221 | 0.084 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO2+ | Nitrogen dioxide cation | 1.113 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.413 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HNO | Nitrosyl hydride | 1.157 | 2 | 3 |
H2NO | nitroxide | 1.217 | 1 | 2 |
NH2OH | hydroxylamine | 1.342 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.354 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.413 | 1 | 2 |
N2O | Nitrous oxide | 1.175 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.212 | 1 | 2 |
1.212 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.159 | 1 | 2 |
1.159 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.113 | 1 | 2 |
1.113 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.161 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.148 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.136 | 2 | 3 |
HCNO | fulminic acid | 1.180 | 1 | 2 |
HNO3 | Nitric acid | 1.332 | 1 | 2 |
1.195 | 1 | 3 | ||
1.186 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.201 | 2 | 6 |
1.201 | 2 | 7 | ||
C2H2N2O | Furazan | 1.334 | 1 | 2 |
1.334 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.320 | 4 | 5 |
C6H5NO | nitrosobenzene | 1.159 | 7 | 8 |