Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.390 | 0.149 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO | Nitric oxide | 1.144 |
Highest value | ClONO2 | Chlorine nitrate | 1.769 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.144 | 1 | 2 |
NO+ | nitric oxide cation | 1.533 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.188 | 2 | 3 |
NOH | Hydroxyimidogen | 1.434 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.198 | 1 | 2 |
H2NO | nitroxide | 1.357 | 1 | 2 |
NH2OH | hydroxylamine | 1.539 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.360 | 1 | 2 |
NH3O | Ammonia Oxide | 1.527 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.525 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.600 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.413 | 2 | 3 |
N2O | Nitrous oxide | 1.247 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.379 | 1 | 2 |
1.379 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.309 | 1 | 2 |
1.309 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
CNO- | fulminate | 1.334 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.285 | 1 | 3 |
BrNO | Nitrosyl bromide | 1.236 | 1 | 3 |
INO | Nitrosyl iodide | 1.250 | 1 | 2 |
HCNO | fulminic acid | 1.259 | 1 | 2 |
HNO2 | Nitrous acid | 1.257 | 3 | 4 |
1.552 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.377 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.233 | 2 | 3 |
NH2NO | Nitrosamide | 1.318 | 1 | 2 |
CH2NOH | formaldoxime | 1.512 | 2 | 3 |
CH3NO | nitrosomethane | 1.320 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.635 | 2 | 3 |
NO3- | nitrate anion | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
1.354 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.506 | 1 | 2 |
1.287 | 1 | 3 | ||
1.287 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.461 | 1 | 2 |
1.461 | 1 | 3 | ||
1.461 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.270 | 1 | 3 |
1.270 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.231 | 3 | 4 |
1.737 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.236 | 3 | 4 |
1.661 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.236 | 3 | 4 |
1.667 | 2 | 3 | ||
H2NO3+ | Nitric Acid, Protonated | 1.272 | 1 | 2 |
1.406 | 1 | 3 | ||
1.406 | 1 | 4 | ||
NH2NO2 | nitramide | 1.305 | 2 | 3 |
1.305 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.317 | 2 | 6 |
1.317 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.286 | 6 | 7 |
1.512 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.516 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.246 | 2 | 4 |
1.246 | 3 | 5 | ||
1.646 | 1 | 2 | ||
1.646 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.274 | 3 | 4 |
1.281 | 3 | 5 | ||
1.769 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.282 | 3 | 4 |
1.276 | 3 | 5 | ||
1.694 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.768 | 1 | 2 |
1.280 | 1 | 4 | ||
1.279 | 1 | 5 | ||
C2H2N2O | Furazan | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.546 | 1 | 2 |
1.290 | 1 | 3 | ||
1.295 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.261 | 5 | 6 |
1.553 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.332 | 7 | 8 |