Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | 0.010 | 0.012 | 0.014 | 0.016 | 0.018 | 0.020 | 0.022 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | NH2OH | hydroxylamine | 0.001 |
Most positive difference | NO+ | nitric oxide cation | 0.023 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
NH2OH | hydroxylamine | 1.453 | 0.001 |
CH2NOH | formaldoxime | 1.408 | 0.006 |
FNO2 | Nitryl fluoride | 1.180 | 0.009 |
C2H2N2O | Furazan | 1.373 | 0.011 |
N2O | Nitrous oxide | 1.184 | 0.011 |
CH3NO2 | Methane, nitro- | 1.224 | 0.013 |
CH3NO | nitrosomethane | 1.211 | 0.014 |
NO2 | Nitrogen dioxide | 1.193 | 0.023 |
NO+ | nitric oxide cation | 1.066 | 0.023 |