Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-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 | C6H5OCH3 | Anisole | 0.039 |
Most positive difference | CH2O2 | Dioxirane | 0.085 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C6H5OCH3 | Anisole | 1.399 | 0.039 |
C6H5OCH3 | Anisole | 1.433 | 0.039 |
OCSe | Carbonyl selenide | 1.159 | 0.044 |
C4H6O | Furan, 2,5-dihydro- | 1.440 | 0.049 |
CO | Carbon monoxide | 1.128 | 0.050 |
CO2 | Carbon dioxide | 1.162 | 0.055 |
CH2CHCHO | Acrolein | 1.215 | 0.056 |
CH2CHOH | ethenol | 1.372 | 0.056 |
H2CO | Formaldehyde | 1.205 | 0.063 |
C3H8O2 | 1,3-Propanediol | 1.410 | 0.068 |
HFCO | formyl fluoride | 1.181 | 0.073 |
CH2O2 | Dioxirane | 1.388 | 0.085 |