Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/STO-3G
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.348 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.214 |
Highest value | BrONO2 | Bromine nitrate | 1.568 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.324 | 1 | 2 |
NO | Nitric oxide | 1.227 | 1 | 2 |
NO+ | nitric oxide cation | 1.223 | 1 | 2 |
HNO | Nitrosyl hydride | 1.296 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.214 | 2 | 3 |
NOH | Hydroxyimidogen | 1.407 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.277 | 1 | 2 |
NH2OH | hydroxylamine | 1.484 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.378 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.492 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.544 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.381 | 2 | 3 |
N2O | Nitrous oxide | 1.274 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.312 | 1 | 2 |
1.312 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.267 | 1 | 2 |
1.267 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.284 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.280 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.252 | 2 | 3 |
INO | Nitrosyl iodide | 1.259 | 1 | 2 |
HCNO | fulminic acid | 1.275 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.400 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.256 | 2 | 3 |
NH2NO | Nitrosamide | 1.289 | 1 | 2 |
CH2NOH | formaldoxime | 1.453 | 2 | 3 |
CH3NO | nitrosomethane | 1.293 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.517 | 2 | 3 |
NO3- | nitrate anion | 1.364 | 1 | 2 |
1.364 | 1 | 3 | ||
1.364 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.311 | 1 | 3 |
1.311 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.274 | 3 | 4 |
1.521 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.271 | 3 | 4 |
1.485 | 2 | 3 | ||
HNO3 | Nitric acid | 1.509 | 1 | 2 |
1.317 | 1 | 3 | ||
1.310 | 1 | 4 | ||
NH2NO2 | nitramide | 1.316 | 2 | 3 |
1.316 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.328 | 2 | 6 |
1.328 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.302 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.455 | 3 | 4 |
BrONO2 | Bromine nitrate | 1.309 | 3 | 4 |
1.307 | 3 | 5 | ||
1.568 | 2 | 3 | ||
C2H2N2O | Furazan | 1.439 | 1 | 2 |
1.439 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.447 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.303 | 1 | 3 |
1.303 | 1 | 4 | ||
1.303 | 2 | 5 | ||
1.303 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.527 | 1 | 2 |
1.312 | 1 | 3 | ||
1.314 | 1 | 4 | ||
C6H5NO | nitrosobenzene | 1.299 | 7 | 8 |