Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/Def2TZVPP
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.240 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.065 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.479 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.271 | 1 | 2 |
NO | Nitric oxide | 1.152 | 1 | 2 |
NO+ | nitric oxide cation | 1.065 | 1 | 2 |
HNO | Nitrosyl hydride | 1.206 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.127 | 2 | 3 |
NH2OH | hydroxylamine | 1.442 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.295 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.400 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.479 | 1 | 2 |
N2O | Nitrous oxide | 1.184 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.198 | 1 | 2 |
1.198 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.188 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.130 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.134 | 2 | 3 |
INO | Nitrosyl iodide | 1.138 | 1 | 2 |
HCNO | fulminic acid | 1.200 | 1 | 2 |
HNO3 | Nitric acid | 1.410 | 1 | 2 |
1.211 | 1 | 3 | ||
1.196 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.223 | 2 | 6 |
1.223 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.220 | 3 | 4 |
C2H2N2O | Furazan | 1.368 | 1 | 2 |
1.368 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.395 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.192 | 1 | 3 |
1.192 | 1 | 4 | ||
1.192 | 2 | 5 | ||
1.192 | 2 | 6 |