Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/6-31G
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1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.342 | 0.156 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO | Nitric oxide | 1.132 |
Highest value | FONO | Nitrosyl hypofluorite | 1.796 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.324 | 1 | 2 |
NO | Nitric oxide | 1.132 | 1 | 2 |
NO+ | nitric oxide cation | 1.138 | 1 | 2 |
HNO | Nitrosyl hydride | 1.292 | 2 | 3 |
NOH | Hydroxyimidogen | 1.390 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.188 | 1 | 2 |
H2NO | nitroxide | 1.319 | 1 | 2 |
NH2OH | hydroxylamine | 1.513 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.322 | 1 | 2 |
NH3O | Ammonia Oxide | 1.490 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.485 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.499 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.373 | 2 | 3 |
N2O | Nitrous oxide | 1.221 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.328 | 1 | 2 |
1.328 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.252 | 1 | 2 |
1.252 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.193 | 1 | 2 |
1.193 | 1 | 3 | ||
CNO- | fulminate | 1.317 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.248 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.184 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.183 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.190 | 1 | 3 |
HCNO | fulminic acid | 1.237 | 1 | 2 |
HNO2 | Nitrous acid | 1.222 | 3 | 4 |
1.547 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.317 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.191 | 2 | 3 |
NH2NO | Nitrosamide | 1.279 | 1 | 2 |
CH2NOH | formaldoxime | 1.497 | 2 | 3 |
CH3NO | nitrosomethane | 1.286 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.639 | 2 | 3 |
NO3- | nitrate anion | 1.314 | 1 | 2 |
1.314 | 1 | 3 | ||
1.314 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.464 | 1 | 2 |
1.256 | 1 | 3 | ||
1.256 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
1.358 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.229 | 1 | 3 |
1.229 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.189 | 3 | 4 |
1.796 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.238 | 2 | 3 |
1.238 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.194 | 3 | 4 |
1.736 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.193 | 3 | 4 |
1.743 | 2 | 3 | ||
HNO3 | Nitric acid | 1.496 | 1 | 2 |
1.262 | 1 | 3 | ||
1.253 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.256 | 1 | 2 |
1.348 | 1 | 3 | ||
1.348 | 1 | 4 | ||
NH2NO2 | nitramide | 1.277 | 2 | 3 |
1.277 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.285 | 2 | 6 |
1.285 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.247 | 6 | 7 |
1.482 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.503 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.220 | 1 | 3 |
1.264 | 2 | 4 | ||
1.259 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.207 | 2 | 4 |
1.207 | 3 | 5 | ||
1.667 | 1 | 2 | ||
1.667 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.795 | 1 | 2 |
1.229 | 1 | 3 | ||
1.234 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.182 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.229 | 3 | 4 |
1.235 | 3 | 5 | ||
1.762 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.241 | 3 | 4 |
1.235 | 3 | 5 | ||
1.679 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.741 | 1 | 2 |
1.238 | 1 | 4 | ||
1.232 | 1 | 5 | ||
C2H2N2O | Furazan | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.484 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.263 | 1 | 2 |
1.258 | 1 | 3 | ||
1.491 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.251 | 1 | 3 |
1.251 | 1 | 4 | ||
1.251 | 2 | 5 | ||
1.251 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.485 | 1 | 2 |
1.259 | 1 | 3 | ||
1.264 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.484 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.481 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.286 | 1 | 11 |
1.286 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.303 | 1 | 3 |
1.303 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.525 | 11 | 13 |
1.229 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.231 | 5 | 6 |
1.438 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.503 | 1 | 2 |
C6H5NO | nitrosobenzene | 1.292 | 7 | 8 |