Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.040 | -0.030 | -0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HNO2 | Nitrous acid | -0.032 |
Most positive difference | CH3ONO | Methyl nitrite | 0.047 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HNO2 | Nitrous acid | 1.442 | -0.032 |
CH3NO3 | Methyl nitrate | 1.402 | -0.027 |
CH3CHNOH | Acetaldoxime | 1.408 | -0.006 |
N2O3 | Dinitrogen trioxide | 1.217 | -0.004 |
BrNO | Nitrosyl bromide | 1.146 | -0.003 |
ClNO2 | Nitryl chloride | 1.202 | -0.002 |
CH3NO3 | Methyl nitrate | 1.208 | 0.003 |
C4H5NO | 3-Methylisoxazole | 1.403 | 0.004 |
HNO | Nitrosyl hydride | 1.209 | 0.005 |
C4H5NO | Isoxazole, 5-methyl- | 1.403 | 0.005 |
HNO3 | Nitric acid | 1.199 | 0.006 |
NH2OH | hydroxylamine | 1.453 | 0.007 |
FNO2 | Nitryl fluoride | 1.180 | 0.008 |
HNO3 | Nitric acid | 1.211 | 0.009 |
CH3ONO | Methyl nitrite | 1.182 | 0.009 |
FNO | Nitrosyl fluoride | 1.136 | 0.010 |
CH3NO2 | Methane, nitro- | 1.224 | 0.010 |
ClNO | Nitrosyl chloride | 1.139 | 0.010 |
N2O3 | Dinitrogen trioxide | 1.202 | 0.011 |
C2H2N2O | Furazan | 1.373 | 0.011 |
FNO3 | Fluorine nitrate | 1.184 | 0.011 |
CH3NO3 | Methyl nitrate | 1.205 | 0.011 |
N2O | Nitrous oxide | 1.184 | 0.012 |
F3NO | Nitrogen trifluoride oxide | 1.158 | 0.012 |
N2O3 | Dinitrogen trioxide | 1.142 | 0.012 |
N2O4 | Dinitrogen tetroxide | 1.190 | 0.012 |
NO | Nitric oxide | 1.154 | 0.012 |
C2H3NO | Nitrosoethylene | 1.220 | 0.013 |
NO+ | nitric oxide cation | 1.066 | 0.015 |
C6H5NO2 | Nitrobenzene | 1.223 | 0.016 |
NO2 | Nitrogen dioxide | 1.193 | 0.017 |
C2H6N2O2 | Dimethylnitroamine | 1.223 | 0.017 |
HNO2 | Nitrous acid | 1.169 | 0.020 |
CH3CH(CH3)ONO | Isopropyl nitrite | 1.170 | 0.022 |
NO- | nitric oxide anion | 1.258 | 0.024 |
FNO3 | Fluorine nitrate | 1.507 | 0.026 |
HNO3 | Nitric acid | 1.406 | 0.043 |
CH3ONO | Methyl nitrite | 1.398 | 0.047 |