Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/3-21G*
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 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.326 | 0.131 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.091 |
Highest value | FONO | Nitrosyl hypofluorite | 1.600 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.354 | 1 | 2 |
NO | Nitric oxide | 1.205 | 1 | 2 |
NO+ | nitric oxide cation | 1.091 | 1 | 2 |
HNO | Nitrosyl hydride | 1.270 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.169 | 2 | 3 |
NOH | Hydroxyimidogen | 1.423 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.238 | 1 | 2 |
H2NO | nitroxide | 1.351 | 1 | 2 |
NH2OH | hydroxylamine | 1.527 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.370 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.505 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.555 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.403 | 2 | 3 |
N2O | Nitrous oxide | 1.237 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.261 | 1 | 2 |
1.261 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.162 | 1 | 2 |
1.162 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.251 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.196 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.186 | 2 | 3 |
INO | Nitrosyl iodide | 1.202 | 1 | 2 |
HCNO | fulminic acid | 1.256 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.342 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.181 | 2 | 3 |
NH2NO | Nitrosamide | 1.282 | 1 | 2 |
CH2NOH | formaldoxime | 1.487 | 2 | 3 |
CH3NO | nitrosomethane | 1.271 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.590 | 2 | 3 |
NO3- | nitrate anion | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
1.331 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.240 | 1 | 3 |
1.240 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.203 | 3 | 4 |
1.600 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.211 | 3 | 4 |
1.544 | 2 | 3 | ||
HNO3 | Nitric acid | 1.501 | 1 | 2 |
1.273 | 1 | 3 | ||
1.251 | 1 | 4 | ||
NH2NO2 | nitramide | 1.283 | 2 | 3 |
1.283 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.286 | 2 | 6 |
1.286 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.290 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.493 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.212 | 2 | 4 |
1.212 | 3 | 5 | ||
1.582 | 1 | 2 | ||
1.582 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.252 | 3 | 4 |
1.250 | 3 | 5 | ||
1.583 | 2 | 3 | ||
C2H2N2O | Furazan | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.494 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.247 | 1 | 3 |
1.247 | 1 | 4 | ||
1.247 | 2 | 5 | ||
1.247 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.503 | 1 | 2 |
1.258 | 1 | 3 | ||
1.272 | 1 | 4 | ||
C6H5NO | nitrosobenzene | 1.288 | 7 | 8 |