Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.450 | -0.400 | -0.350 | -0.300 | -0.250 | -0.200 | -0.150 | -0.100 | -0.050 | 0.000 | 0.050 | 0.100 | 0.150 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C4H10O | Methyl propyl ether | -0.428 |
Most positive difference | C4H2 | Diacetylene | 0.008 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C4H10O | Methyl propyl ether | 1.530 | -0.428 |
C3H5 | Allyl radical | 1.428 | -0.055 |
C5H6 | Propellane | 1.596 | -0.048 |
C5H8O | Cyclopentanone | 1.557 | -0.043 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 1.481 | -0.035 |
C2H5NO3 | Nitric acid, ethyl ester | 1.528 | -0.034 |
C4H2 | Diacetylene | 1.378 | -0.029 |
C3F6 | hexafluoropropene | 1.513 | -0.029 |
C2H6 | Ethane | 1.536 | -0.028 |
C2N2 | Cyanogen | 1.389 | -0.028 |
CHCCH2CH3 | 1-Butyne | 1.544 | -0.027 |
CH3CH2SH | ethanethiol | 1.528 | -0.027 |
CH2CHCH3 | Propene | 1.353 | -0.027 |
CH3OC2H5 | Ethane, methoxy- | 1.521 | -0.026 |
C3H6O | 2-Propen-1-ol | 1.502 | -0.026 |
CH2FCH2CH3 | 1-Fluoropropane | 1.534 | -0.026 |
CH3CHFCH3 | 2-Fluoropropane | 1.521 | -0.025 |
C4H6 | Bicyclo[1.1.0]butane | 1.497 | -0.023 |
C4H8O2 | Ethyl acetate | 1.508 | -0.023 |
C5H6 | Propellane | 1.525 | -0.023 |
CH2CHCH2CH3 | 1-Butene | 1.536 | -0.022 |
C4H8O2 | Ethyl acetate | 1.515 | -0.022 |
CH3CH2CH2CH3 | Butane | 1.531 | -0.022 |
C4H8 | cyclobutane | 1.555 | -0.022 |
C6H4Cl2 | 1,3-dichlorobenzene | 1.404 | -0.021 |
C5H8 | Ethenylcyclopropane | 1.475 | -0.021 |
C5H8O | Methyl cyclopropyl ketone | 1.510 | -0.021 |
C2H3 | vinyl | 1.316 | -0.020 |
C10H8 | Azulene | 1.407 | -0.020 |
C5H8 | Ethenylcyclopropane | 1.522 | -0.020 |
C2H2O4 | Oxalic Acid | 1.544 | -0.020 |
C10H8 | Azulene | 1.414 | -0.019 |
CHCCH2CH3 | 1-Butyne | 1.457 | -0.018 |
C3H8 | Propane | 1.526 | -0.018 |
C(CN)4 | tetracyanomethane | 1.484 | -0.017 |
CH2CHCH2CH3 | 1-Butene | 1.342 | -0.016 |
C6H6 | Benzvalene | 1.452 | -0.015 |
C6H6 | Benzvalene | 1.529 | -0.015 |
C10H8 | naphthalene | 1.420 | -0.014 |
C4H6 | Bicyclo[1.1.0]butane | 1.498 | -0.013 |
CH2CHCH2CH3 | 1-Butene | 1.493 | -0.013 |
C3H6O | 2-Propen-1-ol | 1.337 | -0.013 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.394 | -0.011 |
C10H8 | Azulene | 1.398 | -0.011 |
CH2CHCH3 | Propene | 1.488 | -0.011 |
C2H | Ethynyl radical | 1.217 | -0.011 |
C6H6 | Benzvalene | 1.503 | -0.011 |
CHCCH2CH3 | 1-Butyne | 1.217 | -0.011 |
C3H6 | Cyclopropane | 1.501 | -0.010 |
C6H6 | Trimethylenecycopropane | 1.437 | -0.010 |
C10H8 | Azulene | 1.405 | -0.010 |
C6H4Cl2 | 1,3-dichlorobenzene | 1.392 | -0.009 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.327 | -0.009 |
C10H8 | naphthalene | 1.410 | -0.007 |
CH2FCH2CH3 | 1-Fluoropropane | 1.501 | -0.006 |
C5H8 | Ethenylcyclopropane | 1.334 | -0.006 |
C6H6 | Benzvalene | 1.339 | -0.005 |
C6H4Cl2 | 1,4-dichlorobenzene | 1.388 | -0.005 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 1.522 | -0.005 |
C6H4Cl2 | 1,3-dichlorobenzene | 1.388 | -0.005 |
C3H3NO | Oxazole | 1.353 | -0.003 |
C10H8 | naphthalene | 1.370 | -0.002 |
C10H8 | Azulene | 1.484 | -0.002 |
C6H6 | Trimethylenecycopropane | 1.330 | -0.001 |
C2H2 | Acetylene | 1.203 | -0.000 |
C3F6 | hexafluoropropene | 1.329 | 0.001 |
HCCCl | Chloroacetylene | 1.203 | 0.002 |
HCCBr | bromoacetylene | 1.204 | 0.002 |
C10H8 | Azulene | 1.377 | 0.003 |
C10H8 | naphthalene | 1.420 | 0.004 |
C2 | Carbon diatomic | 1.243 | 0.004 |
C3H4N2 | 1H-Imidazole | 1.364 | 0.004 |
C5H8O | Cyclopentanone | 1.504 | 0.006 |
C4H2 | Diacetylene | 1.205 | 0.008 |