Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | 0.110 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2NOH | formaldoxime | -0.008 |
Most positive difference | C2H5NO3 | Nitric acid, ethyl ester | 0.055 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2NOH | formaldoxime | 1.408 | -0.008 |
C2H5NO3 | Nitric acid, ethyl ester | 1.215 | -0.006 |
HNO | Nitrosyl hydride | 1.209 | 0.003 |
C2H5NO3 | Nitric acid, ethyl ester | 1.215 | 0.003 |
NH2OH | hydroxylamine | 1.453 | 0.004 |
CH3NO | nitrosomethane | 1.211 | 0.005 |
C2H2N2O | Furazan | 1.373 | 0.006 |
HNO3 | Nitric acid | 1.199 | 0.007 |
CH3NO2 | Methane, nitro- | 1.224 | 0.008 |
N2O | Nitrous oxide | 1.184 | 0.009 |
HNO3 | Nitric acid | 1.211 | 0.010 |
ClNO | Nitrosyl chloride | 1.139 | 0.010 |
C2H3NO | Nitrosoethylene | 1.220 | 0.011 |
FNO2 | Nitryl fluoride | 1.180 | 0.011 |
NO | Nitric oxide | 1.154 | 0.012 |
N2O4 | Dinitrogen tetroxide | 1.190 | 0.013 |
NO+ | nitric oxide cation | 1.066 | 0.014 |
FNO | Nitrosyl fluoride | 1.136 | 0.016 |
NO2 | Nitrogen dioxide | 1.193 | 0.018 |
NO- | nitric oxide anion | 1.258 | 0.030 |
HNO3 | Nitric acid | 1.406 | 0.036 |
C2H5NO3 | Nitric acid, ethyl ester | 1.407 | 0.055 |