Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31G
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1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.280 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.100 |
Highest value | HNO3 | Nitric acid | 1.517 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.332 | 1 | 2 |
NO | Nitric oxide | 1.195 | 1 | 2 |
NO+ | nitric oxide cation | 1.100 | 1 | 2 |
HNO | Nitrosyl hydride | 1.247 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.164 | 2 | 3 |
NH2OH | hydroxylamine | 1.515 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.338 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.480 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.507 | 1 | 2 |
N2O | Nitrous oxide | 1.227 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.243 | 1 | 2 |
1.243 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.163 | 1 | 2 |
1.163 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.225 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.176 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.175 | 2 | 3 |
HCNO | fulminic acid | 1.242 | 1 | 2 |
FNO2 | Nitryl fluoride | 1.220 | 1 | 3 |
1.220 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.219 | 3 | 4 |
1.273 | 2 | 3 | ||
HNO3 | Nitric acid | 1.517 | 1 | 2 |
1.251 | 1 | 3 | ||
1.232 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.267 | 2 | 6 |
1.267 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.270 | 3 | 4 |
C2H2N2O | Furazan | 1.459 | 1 | 2 |
1.459 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.495 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.232 | 1 | 3 |
1.232 | 1 | 4 | ||
1.232 | 2 | 5 | ||
1.232 | 2 | 6 | ||
C6H5NO | nitrosobenzene | 1.270 | 7 | 8 |