Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G**
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.263 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.085 |
Highest value | BrONO2 | Bromine nitrate | 1.519 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.290 | 1 | 2 |
NO | Nitric oxide | 1.171 | 1 | 2 |
NO+ | nitric oxide cation | 1.085 | 1 | 2 |
HNO | Nitrosyl hydride | 1.217 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.145 | 2 | 3 |
NOH | Hydroxyimidogen | 1.334 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.192 | 1 | 2 |
NH2OH | hydroxylamine | 1.459 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.309 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.411 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.500 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.319 | 2 | 3 |
N2O | Nitrous oxide | 1.198 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.216 | 1 | 2 |
1.216 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.141 | 1 | 2 |
1.141 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.207 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.160 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.155 | 2 | 3 |
HCNO | fulminic acid | 1.209 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.268 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.154 | 2 | 3 |
NH2NO | Nitrosamide | 1.232 | 1 | 2 |
CH2NOH | formaldoxime | 1.406 | 2 | 3 |
CH3NO | nitrosomethane | 1.221 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.507 | 2 | 3 |
NO3- | nitrate anion | 1.276 | 1 | 2 |
1.276 | 1 | 3 | ||
1.276 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.198 | 1 | 3 |
1.198 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.198 | 3 | 4 |
1.248 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.198 | 3 | 4 |
1.267 | 2 | 3 | ||
HNO3 | Nitric acid | 1.439 | 1 | 2 |
1.226 | 1 | 3 | ||
1.211 | 1 | 4 | ||
NH2NO2 | nitramide | 1.234 | 2 | 3 |
1.234 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.237 | 2 | 6 |
1.237 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.237 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.415 | 3 | 4 |
BrONO2 | Bromine nitrate | 1.211 | 3 | 4 |
1.207 | 3 | 5 | ||
1.519 | 2 | 3 | ||
C2H2N2O | Furazan | 1.383 | 1 | 2 |
1.383 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.408 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.207 | 1 | 3 |
1.207 | 1 | 4 | ||
1.207 | 2 | 5 | ||
1.207 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.453 | 1 | 2 |
1.215 | 1 | 3 | ||
1.223 | 1 | 4 | ||
C6H5NO | nitrosobenzene | 1.235 | 7 | 8 |