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=FULLultrafine/6-31G*
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.269 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.142 |
Highest value | HOONO2 | peroxy nitric acid | 1.518 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HNO- | Nitrosyl hydride anion | 1.338 | 2 | 3 |
HNO | Nitrosyl hydride | 1.218 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.142 | 2 | 3 |
NH2OH | hydroxylamine | 1.449 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.303 | 1 | 2 |
N2O | Nitrous oxide | 1.195 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.211 | 1 | 2 |
1.211 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.198 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.154 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.149 | 2 | 3 |
HCNO | fulminic acid | 1.209 | 1 | 2 |
CH3NO | nitrosomethane | 1.220 | 2 | 3 |
ClONO | chlorine nitrite | 1.180 | 3 | 4 |
1.416 | 2 | 3 | ||
HNO3 | Nitric acid | 1.412 | 1 | 2 |
1.222 | 1 | 3 | ||
1.208 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.234 | 2 | 6 |
1.234 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.198 | 6 | 7 |
1.402 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.233 | 3 | 4 |
HOONO2 | peroxy nitric acid | 1.518 | 1 | 2 |
1.205 | 1 | 4 | ||
1.203 | 1 | 5 | ||
C2H2N2O | Furazan | 1.376 | 1 | 2 |
1.376 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.401 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.204 | 1 | 3 |
1.204 | 1 | 4 | ||
1.204 | 2 | 5 | ||
1.204 | 2 | 6 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.390 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.389 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.230 | 1 | 11 |
1.230 | 2 | 11 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.380 | 11 | 13 |
1.190 | 12 | 13 | ||
C4H11NO | Diethylhydroxylamine | 1.417 | 1 | 2 |
C6H5NO2 | Nitrobenzene | 1.228 | 7 | 8 |
1.228 | 7 | 9 |