Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/CEP-31G
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.321 | 0.166 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FNO | Nitrosyl fluoride | 1.192 |
Highest value | C3H3NO | Isoxazole | 2.266 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.203 | 1 | 2 |
HNO | Nitrosyl hydride | 1.255 | 2 | 3 |
NH2OH | hydroxylamine | 1.465 | 1 | 2 |
N2O | Nitrous oxide | 1.243 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.247 | 1 | 2 |
1.247 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.192 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.193 | 2 | 3 |
HCNO | fulminic acid | 1.260 | 1 | 2 |
HNO2 | Nitrous acid | 1.222 | 3 | 4 |
1.464 | 2 | 3 | ||
NO3 | Nitrogen trioxide | 1.255 | 1 | 2 |
1.314 | 1 | 3 | ||
1.314 | 1 | 4 | ||
ClNO2 | Nitryl chloride | 1.245 | 2 | 3 |
1.245 | 2 | 4 | ||
HNO3 | Nitric acid | 1.445 | 1 | 2 |
1.269 | 1 | 3 | ||
1.248 | 1 | 4 | ||
CH3ONO | Methyl nitrite | 1.240 | 6 | 7 |
1.434 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.450 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.195 | 1 | 3 |
1.255 | 2 | 4 | ||
1.252 | 2 | 5 | ||
FNO3 | Fluorine nitrate | 1.559 | 1 | 2 |
1.238 | 1 | 3 | ||
1.244 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.211 | 1 | 2 |
C3H3NO | Isoxazole | 2.266 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.267 | 1 | 2 |
1.253 | 1 | 3 | ||
1.449 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.242 | 1 | 3 |
1.242 | 1 | 4 | ||
1.242 | 2 | 5 | ||
1.242 | 2 | 6 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.441 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.440 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.287 | 1 | 11 |
1.287 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.318 | 1 | 3 |
1.318 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.447 | 11 | 13 |
1.229 | 12 | 13 | ||
C4H11NO | Diethylhydroxylamine | 1.462 | 1 | 2 |
C6H5NO2 | Nitrobenzene | 1.279 | 7 | 8 |
1.279 | 7 | 9 |