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 | ||||||||||||||||||||||||||||||||||||||||
-0.010 | 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 | NH2OH | hydroxylamine | 0.036 |
Most positive difference | NO- | nitric oxide anion | 0.079 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
NH2OH | hydroxylamine | 1.453 | 0.036 |
HNO2 | Nitrous acid | 1.442 | 0.042 |
N2O3 | Dinitrogen trioxide | 1.217 | 0.044 |
C2H5NO3 | Nitric acid, ethyl ester | 1.215 | 0.048 |
NO+ | nitric oxide cation | 1.066 | 0.049 |
ClNO2 | Nitryl chloride | 1.202 | 0.050 |
C2H5NO3 | Nitric acid, ethyl ester | 1.407 | 0.052 |
CH3ONO | Methyl nitrite | 1.398 | 0.053 |
HNO | Nitrosyl hydride | 1.209 | 0.054 |
NO | Nitric oxide | 1.154 | 0.054 |
BrNO | Nitrosyl bromide | 1.146 | 0.054 |
CH3NO3 | Methyl nitrate | 1.208 | 0.054 |
CH3NO | nitrosomethane | 1.211 | 0.054 |
HNO3 | Nitric acid | 1.406 | 0.056 |
N2O3 | Dinitrogen trioxide | 1.142 | 0.056 |
HNO2 | Nitrous acid | 1.169 | 0.057 |
CH2NOH | formaldoxime | 1.408 | 0.057 |
ClNO | Nitrosyl chloride | 1.139 | 0.057 |
HNO3 | Nitric acid | 1.199 | 0.057 |
C2H3NO | Nitrosoethylene | 1.220 | 0.059 |
FNO | Nitrosyl fluoride | 1.136 | 0.059 |
N2O4 | Dinitrogen tetroxide | 1.190 | 0.060 |
CH3NO2 | Methane, nitro- | 1.224 | 0.060 |
F3NO | Nitrogen trifluoride oxide | 1.158 | 0.061 |
N2O3 | Dinitrogen trioxide | 1.202 | 0.062 |
FNO3 | Fluorine nitrate | 1.184 | 0.062 |
CH3NO3 | Methyl nitrate | 1.402 | 0.062 |
C2H5NO3 | Nitric acid, ethyl ester | 1.215 | 0.062 |
CH3ONO | Methyl nitrite | 1.182 | 0.063 |
FNO2 | Nitryl fluoride | 1.180 | 0.063 |
NO2 | Nitrogen dioxide | 1.193 | 0.063 |
CH3CH(CH3)ONO | Isopropyl nitrite | 1.170 | 0.064 |
CH3CHNOH | Acetaldoxime | 1.408 | 0.065 |
HNO3 | Nitric acid | 1.211 | 0.066 |
C4H5NO | 3-Methylisoxazole | 1.403 | 0.066 |
C4H5NO | Isoxazole, 5-methyl- | 1.403 | 0.068 |
FNO3 | Fluorine nitrate | 1.507 | 0.068 |
C2H2N2O | Furazan | 1.373 | 0.071 |
CH3NO3 | Methyl nitrate | 1.205 | 0.071 |
N2O | Nitrous oxide | 1.184 | 0.072 |
C2H6N2O2 | Dimethylnitroamine | 1.223 | 0.075 |
NO- | nitric oxide anion | 1.258 | 0.079 |