Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/STO-3G
40 | |||||||||||||||||||||||||||||||||||||
35 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.358 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO | Nitric oxide | 1.130 |
Highest value | ClONO2 | Chlorine nitrate | 1.598 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.303 | 1 | 2 |
NO | Nitric oxide | 1.130 | 1 | 2 |
NO+ | nitric oxide cation | 1.284 | 1 | 2 |
HNO | Nitrosyl hydride | 1.322 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.193 | 2 | 3 |
NOH | Hydroxyimidogen | 1.399 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.215 | 1 | 2 |
H2NO | nitroxide | 1.401 | 1 | 2 |
NH2OH | hydroxylamine | 1.475 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.343 | 1 | 2 |
NH3O | Ammonia Oxide | 1.519 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.486 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.530 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.392 | 2 | 3 |
N2O | Nitrous oxide | 1.254 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.298 | 1 | 2 |
1.298 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.267 | 1 | 2 |
1.267 | 1 | 3 | ||
CNO- | fulminate | 1.325 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.293 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.302 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.262 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.280 | 1 | 3 |
INO | Nitrosyl iodide | 1.274 | 1 | 2 |
HCNO | fulminic acid | 1.259 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.424 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.247 | 2 | 3 |
NH2NO | Nitrosamide | 1.307 | 1 | 2 |
CH2NOH | formaldoxime | 1.453 | 2 | 3 |
CH3NO | nitrosomethane | 1.319 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.519 | 2 | 3 |
NO3- | nitrate anion | 1.353 | 1 | 2 |
1.353 | 1 | 3 | ||
1.353 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.495 | 1 | 2 |
1.311 | 1 | 3 | ||
1.311 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
1.409 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.309 | 1 | 3 |
1.309 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.293 | 3 | 4 |
1.502 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.286 | 3 | 4 |
1.492 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.297 | 3 | 4 |
1.505 | 2 | 3 | ||
HNO3 | Nitric acid | 1.497 | 1 | 2 |
1.310 | 1 | 3 | ||
1.312 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.325 | 1 | 2 |
1.413 | 1 | 3 | ||
1.413 | 1 | 4 | ||
NH2NO2 | nitramide | 1.315 | 2 | 3 |
1.315 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.327 | 2 | 6 |
1.327 | 2 | 7 | ||
N2O3 | Dinitrogen trioxide | 1.295 | 1 | 3 |
1.315 | 2 | 4 | ||
1.310 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.299 | 2 | 4 |
1.299 | 3 | 5 | ||
1.500 | 1 | 2 | ||
1.500 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.296 | 3 | 4 |
1.303 | 3 | 5 | ||
1.598 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.308 | 3 | 4 |
1.301 | 3 | 5 | ||
1.562 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.573 | 1 | 2 |
1.306 | 1 | 4 | ||
1.303 | 1 | 5 | ||
C2H2N2O | Furazan | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.434 | 4 | 5 |
C2H5NO3 | Nitric acid, ethyl ester | 1.511 | 1 | 2 |
1.314 | 1 | 3 | ||
1.308 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.304 | 5 | 6 |
1.472 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.321 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.328 | 7 | 8 |
1.328 | 7 | 9 |