Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G*
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25 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.312 | 0.127 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.080 |
Highest value | FONO | Nitrosyl hypofluorite | 1.567 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.335 | 1 | 2 |
NO | Nitric oxide | 1.188 | 1 | 2 |
NO+ | nitric oxide cation | 1.080 | 1 | 2 |
HNO | Nitrosyl hydride | 1.251 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.154 | 2 | 3 |
NOH | Hydroxyimidogen | 1.402 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.218 | 1 | 2 |
H2NO | nitroxide | 1.335 | 1 | 2 |
NH2OH | hydroxylamine | 1.499 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.350 | 1 | 2 |
NH3O | Ammonia Oxide | 1.444 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.483 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.500 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.380 | 2 | 3 |
N2O | Nitrous oxide | 1.222 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.240 | 1 | 2 |
1.240 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.147 | 1 | 2 |
1.147 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.232 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.180 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.171 | 2 | 3 |
INO | Nitrosyl iodide | 1.185 | 1 | 2 |
HCNO | fulminic acid | 1.241 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.321 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.167 | 2 | 3 |
NH2NO | Nitrosamide | 1.266 | 1 | 2 |
CH2NOH | formaldoxime | 1.464 | 2 | 3 |
CH3NO | nitrosomethane | 1.253 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.566 | 2 | 3 |
NO3- | nitrate anion | 1.311 | 1 | 2 |
1.311 | 1 | 3 | ||
1.311 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.154 | 1 | 2 |
1.434 | 1 | 3 | ||
1.434 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.223 | 1 | 3 |
1.223 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.188 | 3 | 4 |
1.567 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.196 | 3 | 4 |
1.517 | 2 | 3 | ||
HNO3 | Nitric acid | 1.470 | 1 | 2 |
1.256 | 1 | 3 | ||
1.236 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.209 | 1 | 2 |
1.375 | 1 | 3 | ||
1.375 | 1 | 4 | ||
NH2NO2 | nitramide | 1.268 | 2 | 3 |
1.268 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.268 | 2 | 6 |
1.268 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.269 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.470 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.197 | 2 | 4 |
1.197 | 3 | 5 | ||
1.552 | 1 | 2 | ||
1.552 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.229 | 3 | 4 |
1.232 | 3 | 5 | ||
1.564 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.235 | 3 | 4 |
1.234 | 3 | 5 | ||
1.544 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.567 | 1 | 2 |
1.232 | 1 | 4 | ||
1.235 | 1 | 5 | ||
C2H2N2O | Furazan | 1.448 | 1 | 2 |
1.448 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.468 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.230 | 1 | 3 |
1.230 | 1 | 4 | ||
1.230 | 2 | 5 | ||
1.230 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.471 | 1 | 2 |
1.241 | 1 | 3 | ||
1.254 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.216 | 5 | 6 |
1.439 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.267 | 7 | 8 |