Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/CEP-121G*
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.257 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.074 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.490 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.282 | 1 | 2 |
NO | Nitric oxide | 1.163 | 1 | 2 |
NO+ | nitric oxide cation | 1.074 | 1 | 2 |
HNO | Nitrosyl hydride | 1.214 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.138 | 2 | 3 |
NOH | Hydroxyimidogen | 1.333 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.190 | 1 | 2 |
NH2OH | hydroxylamine | 1.441 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.304 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.406 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.478 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.323 | 2 | 3 |
N2O | Nitrous oxide | 1.204 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.206 | 1 | 2 |
1.206 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.132 | 1 | 2 |
1.132 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.199 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.152 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.151 | 2 | 3 |
HCNO | fulminic acid | 1.221 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.288 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.149 | 2 | 3 |
CH2NOH | formaldoxime | 1.400 | 2 | 3 |
CH3NO | nitrosomethane | 1.215 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.490 | 2 | 3 |
NO3- | nitrate anion | 1.269 | 1 | 2 |
1.269 | 1 | 3 | ||
1.269 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.195 | 1 | 3 |
1.195 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.176 | 3 | 4 |
1.407 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.179 | 3 | 4 |
1.397 | 2 | 3 | ||
HNO3 | Nitric acid | 1.396 | 1 | 2 |
1.225 | 1 | 3 | ||
1.209 | 1 | 4 | ||
NH2NO2 | nitramide | 1.231 | 2 | 3 |
1.231 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.232 | 2 | 6 |
1.232 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.225 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.407 | 3 | 4 |
C2H2N2O | Furazan | 1.366 | 1 | 2 |
1.366 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.391 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 2 | 5 | ||
1.202 | 2 | 6 | ||
C6H5NO | nitrosobenzene | 1.223 | 7 | 8 |