Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/6-31G*
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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 |
---|---|
1.279 | 0.105 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.141 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.579 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.301 | 1 | 2 |
NO | Nitric oxide | 1.176 | 1 | 2 |
NO+ | nitric oxide cation | 1.141 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.281 | 2 | 3 |
HNO | Nitrosyl hydride | 1.224 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.164 | 2 | 3 |
NOH | Hydroxyimidogen | 1.349 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.199 | 1 | 2 |
H2NO | nitroxide | 1.291 | 1 | 2 |
NH2OH | hydroxylamine | 1.482 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.323 | 1 | 2 |
NH3O | Ammonia Oxide | 1.370 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.434 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.579 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.331 | 2 | 3 |
N2O | Nitrous oxide | 1.207 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.206 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.212 | 1 | 2 |
1.212 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.224 | 1 | 2 |
1.224 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.150 | 1 | 2 |
1.150 | 1 | 3 | ||
CNO- | fulminate | 1.303 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.214 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.163 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.158 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.151 | 1 | 3 |
HCNO | fulminic acid | 1.219 | 1 | 2 |
HNO2 | Nitrous acid | 1.199 | 3 | 4 |
1.424 | 2 | 3 | ||
HNO2+ | nitrous acid cation | 1.178 | 3 | 4 |
1.368 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.284 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.160 | 2 | 3 |
NH2NO | Nitrosamide | 1.237 | 1 | 2 |
CH2NOH | formaldoxime | 1.431 | 2 | 3 |
CH3NO | nitrosomethane | 1.228 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.535 | 2 | 3 |
NO3- | nitrate anion | 1.274 | 1 | 2 |
1.274 | 1 | 3 | ||
1.274 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.358 | 1 | 2 |
1.226 | 1 | 3 | ||
1.226 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.150 | 1 | 2 |
1.323 | 1 | 3 | ||
1.323 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.204 | 1 | 3 |
1.204 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.204 | 3 | 4 |
1.266 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.209 | 2 | 3 |
1.209 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.204 | 3 | 4 |
1.279 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.188 | 3 | 4 |
1.380 | 2 | 3 | ||
HNO3 | Nitric acid | 1.468 | 1 | 2 |
1.233 | 1 | 3 | ||
1.218 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.188 | 1 | 2 |
1.323 | 1 | 3 | ||
1.323 | 1 | 4 | ||
NH2NO2 | nitramide | 1.242 | 2 | 3 |
1.242 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.234 | 2 | 6 |
1.234 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.204 | 6 | 7 |
1.384 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.245 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.411 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.163 | 1 | 3 |
1.223 | 2 | 4 | ||
1.222 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.178 | 2 | 4 |
1.178 | 3 | 5 | ||
1.526 | 1 | 2 | ||
1.526 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.543 | 1 | 2 |
1.206 | 1 | 3 | ||
1.214 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.181 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.213 | 3 | 4 |
1.214 | 3 | 5 | ||
1.451 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.217 | 3 | 4 |
1.216 | 3 | 5 | ||
1.431 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.453 | 1 | 2 |
1.214 | 1 | 4 | ||
1.215 | 1 | 5 | ||
C2H2N2O | Furazan | 1.403 | 1 | 2 |
1.403 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.435 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.222 | 1 | 2 |
1.217 | 1 | 3 | ||
1.383 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.215 | 1 | 3 |
1.215 | 1 | 4 | ||
1.215 | 2 | 5 | ||
1.215 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.482 | 1 | 2 |
1.222 | 1 | 3 | ||
1.230 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.405 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.404 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.241 | 1 | 11 |
1.241 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.288 | 1 | 3 |
1.288 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.399 | 11 | 13 |
1.198 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.196 | 5 | 6 |
1.455 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.432 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.206 | 2 | 4 |
1.206 | 3 | 5 | ||
1.209 | 2 | 6 | ||
1.209 | 3 | 7 | ||
1.476 | 1 | 2 | ||
1.476 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.244 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.237 | 7 | 8 |
1.237 | 7 | 9 |