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/6-31G*
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60 | |||||||||||||||||||||||||||||||
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40 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.278 | 0.153 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.084 |
Highest value | C3H7ONO | Propyl nitrite | 2.439 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.284 | 1 | 2 |
NO | Nitric oxide | 1.167 | 1 | 2 |
NO+ | nitric oxide cation | 1.084 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.339 | 2 | 3 |
HNO | Nitrosyl hydride | 1.219 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.142 | 2 | 3 |
NOH | Hydroxyimidogen | 1.332 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.189 | 1 | 2 |
NH2OH | hydroxylamine | 1.449 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.303 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.409 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.494 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.316 | 2 | 3 |
N2O | Nitrous oxide | 1.196 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.204 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.278 | 1 | 2 |
1.278 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.212 | 1 | 2 |
1.212 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.141 | 1 | 2 |
1.141 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.198 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.154 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.149 | 2 | 3 |
HCNO | fulminic acid | 1.209 | 1 | 2 |
HNO2 | Nitrous acid | 1.185 | 3 | 4 |
1.431 | 2 | 3 | ||
HNO2+ | nitrous acid cation | 1.154 | 3 | 4 |
1.305 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.273 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.153 | 2 | 3 |
NH2NO | Nitrosamide | 1.228 | 1 | 2 |
CH2NOH | formaldoxime | 1.405 | 2 | 3 |
CH3NO | nitrosomethane | 1.220 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.507 | 2 | 3 |
NO3- | nitrate anion | 1.268 | 1 | 2 |
1.268 | 1 | 3 | ||
1.268 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.304 | 1 | 2 |
1.221 | 1 | 3 | ||
1.221 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.194 | 1 | 3 |
1.194 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.173 | 3 | 4 |
1.460 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.200 | 2 | 3 |
1.200 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.180 | 3 | 4 |
1.417 | 2 | 3 | ||
HNO3 | Nitric acid | 1.412 | 1 | 2 |
1.222 | 1 | 3 | ||
1.208 | 1 | 4 | ||
NH2NO2 | nitramide | 1.229 | 2 | 3 |
1.229 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.226 | 2 | 6 |
1.226 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.196 | 6 | 7 |
1.366 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.233 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.397 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.157 | 1 | 3 |
1.217 | 2 | 4 | ||
1.215 | 2 | 5 | ||
FNO3 | Fluorine nitrate | 1.521 | 1 | 2 |
1.196 | 1 | 3 | ||
1.203 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.171 | 1 | 2 |
BrONO2 | Bromine nitrate | 1.207 | 3 | 4 |
1.204 | 3 | 5 | ||
1.491 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.430 | 1 | 2 |
1.205 | 1 | 4 | ||
1.206 | 1 | 5 | ||
C2H2N2O | Furazan | 1.377 | 1 | 2 |
1.377 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.402 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.221 | 1 | 2 |
1.212 | 1 | 3 | ||
1.418 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.205 | 1 | 3 |
1.205 | 1 | 4 | ||
1.205 | 2 | 5 | ||
1.205 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.415 | 1 | 2 |
1.213 | 1 | 3 | ||
1.221 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.336 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.336 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.335 | 1 | 11 |
1.339 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.271 | 1 | 3 |
1.271 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.328 | 11 | 13 |
1.189 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.095 | 5 | 6 |
2.439 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.405 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.206 | 2 | 4 |
1.196 | 3 | 5 | ||
1.213 | 2 | 6 | ||
1.196 | 3 | 7 | ||
1.454 | 1 | 2 | ||
1.582 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.231 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.230 | 7 | 8 |
1.230 | 7 | 9 |