Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.247 | 0.124 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.074 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.705 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.200 | 1 | 2 |
NO+ | nitric oxide cation | 1.074 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.259 | 2 | 3 |
HNO | Nitrosyl hydride | 1.175 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.125 | 2 | 3 |
H2NO | nitroxide | 1.235 | 1 | 2 |
NH2OH | hydroxylamine | 1.437 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.432 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.705 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.257 | 2 | 3 |
N2O | Nitrous oxide | 1.198 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.222 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.181 | 1 | 2 |
1.181 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.137 | 1 | 2 |
1.137 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.162 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.156 | 2 | 3 |
ONNO | NO dimer | 1.160 | 1 | 3 |
1.160 | 2 | 4 | ||
HNO3 | Nitric acid | 1.408 | 1 | 2 |
1.204 | 1 | 3 | ||
1.192 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.214 | 2 | 6 |
1.214 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.170 | 6 | 7 |
1.367 | 2 | 6 | ||
HOONO2 | peroxy nitric acid | 1.517 | 1 | 2 |
1.189 | 1 | 4 | ||
1.189 | 1 | 5 | ||
C2H2N2O | Furazan | 1.383 | 1 | 2 |
1.383 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.424 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.195 | 1 | 3 |
1.195 | 1 | 4 | ||
1.195 | 2 | 5 | ||
1.195 | 2 | 6 | ||
C6H5NO | nitrosobenzene | 1.179 | 7 | 8 |