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/aug-cc-pVDZ
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1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.266 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.078 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.514 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.274 | 1 | 2 |
NO | Nitric oxide | 1.163 | 1 | 2 |
NO+ | nitric oxide cation | 1.078 | 1 | 2 |
HNO | Nitrosyl hydride | 1.216 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.138 | 2 | 3 |
NOH | Hydroxyimidogen | 1.332 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.186 | 1 | 2 |
NH2OH | hydroxylamine | 1.449 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.301 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.406 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.491 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.312 | 2 | 3 |
N2O | Nitrous oxide | 1.194 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.207 | 1 | 2 |
1.207 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.136 | 1 | 2 |
1.136 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.194 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.139 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.143 | 2 | 3 |
HCNO | fulminic acid | 1.208 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.271 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.148 | 2 | 3 |
NH2NO | Nitrosamide | 1.227 | 1 | 2 |
CH2NOH | formaldoxime | 1.406 | 2 | 3 |
CH3NO | nitrosomethane | 1.216 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.514 | 2 | 3 |
NO3- | nitrate anion | 1.267 | 1 | 2 |
1.267 | 1 | 3 | ||
1.267 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.186 | 1 | 3 |
1.186 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.163 | 3 | 4 |
1.485 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.171 | 3 | 4 |
1.452 | 2 | 3 | ||
HNO3 | Nitric acid | 1.414 | 1 | 2 |
1.219 | 1 | 3 | ||
1.205 | 1 | 4 | ||
NH2NO2 | nitramide | 1.228 | 2 | 3 |
1.228 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.232 | 2 | 6 |
1.232 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.230 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.416 | 3 | 4 |
BrONO2 | Bromine nitrate | 1.203 | 3 | 4 |
1.201 | 3 | 5 | ||
1.500 | 2 | 3 | ||
C2H2N2O | Furazan | 1.377 | 1 | 2 |
1.377 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.404 | 4 | 5 |
C6H5NO | nitrosobenzene | 1.228 | 7 | 8 |