Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/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 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.302 | 0.129 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.077 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.586 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.307 | 1 | 2 |
NO | Nitric oxide | 1.135 | 1 | 2 |
NO+ | nitric oxide cation | 1.077 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.146 | 2 | 3 |
NOH | Hydroxyimidogen | 1.386 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.190 | 1 | 2 |
H2NO | nitroxide | 1.315 | 1 | 2 |
NH2OH | hydroxylamine | 1.493 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.317 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.475 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.496 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.391 | 2 | 3 |
N2O | Nitrous oxide | 1.240 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.222 | 1 | 2 |
1.222 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.139 | 1 | 2 |
1.139 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.205 | 1 | 3 |
NNOH+ | Nitrous Oxide, O-protonated | 1.331 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.170 | 2 | 3 |
CH2NOH | formaldoxime | 1.469 | 2 | 3 |
CH3NO | nitrosomethane | 1.241 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.586 | 2 | 3 |
NO3- | nitrate anion | 1.293 | 1 | 2 |
1.293 | 1 | 3 | ||
1.293 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.216 | 1 | 3 |
1.216 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.179 | 3 | 4 |
1.564 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.189 | 3 | 4 |
1.481 | 2 | 3 | ||
NH2NO2 | nitramide | 1.259 | 2 | 3 |
1.259 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.257 | 2 | 6 |
1.257 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.474 | 3 | 4 |
C2H2N2O | Furazan | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.248 | 7 | 8 |