Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-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 |
---|---|
1.328 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.121 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.579 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.342 | 1 | 2 |
NO | Nitric oxide | 1.212 | 1 | 2 |
NO+ | nitric oxide cation | 1.121 | 1 | 2 |
HNO | Nitrosyl hydride | 1.266 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.183 | 2 | 3 |
NOH | Hydroxyimidogen | 1.396 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.240 | 1 | 2 |
H2NO | nitroxide | 1.339 | 1 | 2 |
NH2OH | hydroxylamine | 1.490 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.347 | 1 | 2 |
NH3O | Ammonia Oxide | 1.472 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.472 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.491 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.394 | 2 | 3 |
N2O | Nitrous oxide | 1.259 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.261 | 1 | 2 |
1.261 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.183 | 1 | 2 |
1.183 | 1 | 3 | ||
CNO- | fulminate | 1.347 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.244 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.200 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.201 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.205 | 1 | 3 |
INO | Nitrosyl iodide | 1.210 | 1 | 2 |
HCNO | fulminic acid | 1.278 | 1 | 2 |
HNO2 | Nitrous acid | 1.230 | 3 | 4 |
1.487 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.337 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.205 | 2 | 3 |
NH2NO | Nitrosamide | 1.282 | 1 | 2 |
CH2NOH | formaldoxime | 1.467 | 2 | 3 |
CH3NO | nitrosomethane | 1.270 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.579 | 2 | 3 |
NO3- | nitrate anion | 1.325 | 1 | 2 |
1.325 | 1 | 3 | ||
1.325 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.395 | 1 | 2 |
1.276 | 1 | 3 | ||
1.276 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.195 | 1 | 2 |
1.410 | 1 | 3 | ||
1.410 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.247 | 1 | 3 |
1.247 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.221 | 3 | 4 |
1.484 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.257 | 2 | 3 |
1.257 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.233 | 3 | 4 |
1.404 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.223 | 3 | 4 |
1.534 | 2 | 3 | ||
HNO3 | Nitric acid | 1.463 | 1 | 2 |
1.281 | 1 | 3 | ||
1.260 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.244 | 1 | 2 |
1.370 | 1 | 3 | ||
1.370 | 1 | 4 | ||
NH2NO2 | nitramide | 1.293 | 2 | 3 |
1.293 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.288 | 2 | 6 |
1.288 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.250 | 6 | 7 |
1.450 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.284 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.475 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.203 | 1 | 3 |
1.267 | 2 | 4 | ||
1.264 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.221 | 2 | 4 |
1.221 | 3 | 5 | ||
1.541 | 1 | 2 | ||
1.541 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.576 | 1 | 2 |
1.250 | 1 | 3 | ||
1.256 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.223 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.257 | 3 | 4 |
1.261 | 3 | 5 | ||
1.539 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.264 | 3 | 4 |
1.263 | 3 | 5 | ||
1.517 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.570 | 1 | 2 |
1.258 | 1 | 4 | ||
1.260 | 1 | 5 | ||
C2H2N2O | Furazan | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.465 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.280 | 1 | 2 |
1.266 | 1 | 3 | ||
1.464 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.254 | 1 | 3 |
1.254 | 1 | 4 | ||
1.254 | 2 | 5 | ||
1.254 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.459 | 1 | 2 |
1.267 | 1 | 3 | ||
1.282 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.469 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.468 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.302 | 1 | 11 |
1.302 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.335 | 1 | 3 |
1.335 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.465 | 11 | 13 |
1.239 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.235 | 5 | 6 |
1.433 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.486 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.255 | 2 | 4 |
1.255 | 3 | 5 | ||
1.258 | 2 | 6 | ||
1.258 | 3 | 7 | ||
1.553 | 1 | 2 | ||
1.553 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.282 | 7 | 8 |