Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.600 | -0.400 | -0.200 | 0.000 | 0.200 | 0.400 | 0.600 | 0.800 | 1.000 | 1.200 | 1.400 | 1.600 | 1.800 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C4H6 | 1-Methylcyclopropene | -0.418 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 0.787 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C4H6 | 1-Methylcyclopropene | 1.515 | -0.418 |
C3H3NO | Isoxazole | 1.356 | -0.047 |
CH2CHCH3 | Propene | 1.353 | -0.019 |
CH3CHS | Thioacetaldehyde | 1.506 | -0.019 |
C2H6 | Ethane | 1.536 | -0.013 |
CH3COCH3 | Acetone | 1.520 | -0.010 |
CH3CH2SH | ethanethiol | 1.528 | -0.010 |
CH3CSNH2 | Ethanethioamide | 1.512 | -0.009 |
C2H5Br | Ethyl bromide | 1.518 | -0.008 |
CH3CHClCH3 | Propane, 2-chloro- | 1.522 | -0.007 |
C2H5CN | ethyl cyanide | 1.468 | -0.007 |
CH3CH2CHO | Propanal | 1.509 | -0.007 |
C2H4 | Ethylene | 1.339 | -0.007 |
C4H8O2 | Ethyl acetate | 1.508 | -0.007 |
C8H8 | cubane | 1.571 | -0.006 |
C4H8O2 | Ethyl acetate | 1.515 | -0.006 |
C2H2O2 | Ethanedial | 1.526 | -0.005 |
CH3CH2CHO | Propanal | 1.523 | -0.005 |
CH2CHF | Ethene, fluoro- | 1.329 | -0.005 |
C2H4S | Thiirane | 1.484 | -0.004 |
CH3CCH | propyne | 1.460 | -0.004 |
C4H4Se | selenophene | 1.433 | -0.003 |
CH3CHO | Acetaldehyde | 1.501 | -0.003 |
CH2CHCHO | Acrolein | 1.341 | -0.003 |
CH3CN | Acetonitrile | 1.458 | -0.003 |
CH2CS | Thioketene | 1.314 | -0.003 |
C6H6 | Benzene | 1.397 | -0.002 |
C3H8 | Propane | 1.526 | -0.002 |
C3H4 | cyclopropene | 1.509 | -0.002 |
C2H2N2O | Furazan | 1.421 | -0.002 |
CH2CHCH2F | Allyl Fluoride | 1.333 | -0.002 |
C4H4O | Furan | 1.361 | -0.001 |
CH3CH2OH | Ethanol | 1.512 | -0.001 |
C3H2O3 | vinylene carbonate | 1.331 | 0.000 |
CH2CCH2 | allene | 1.308 | 0.000 |
C2H2+ | acetylene cation | 1.253 | 0.001 |
CH2CO | Ketene | 1.314 | 0.001 |
C3H4 | cyclopropene | 1.296 | 0.002 |
CH3CHF2 | Ethane, 1,1-difluoro- | 1.498 | 0.002 |
C4H4O | Furan | 1.431 | 0.002 |
C2H3NO | Nitrosoethylene | 1.335 | 0.002 |
CH2CHCH2F | Allyl Fluoride | 1.488 | 0.002 |
CH2CHCHO | Acrolein | 1.468 | 0.003 |
CH3CCH | propyne | 1.207 | 0.003 |
C3H6 | Cyclopropane | 1.501 | 0.004 |
C2H5CN | ethyl cyanide | 1.526 | 0.004 |
HCCF | Fluoroacetylene | 1.198 | 0.004 |
C2H4O | Ethylene oxide | 1.459 | 0.005 |
C2H2 | Acetylene | 1.203 | 0.005 |
CH2CHCH3 | Propene | 1.488 | 0.007 |
C2H4F2 | 1,2-difluoroethane | 1.493 | 0.008 |
SiC2 | Silicon dicarbide | 1.265 | 0.011 |
C4 | Carbon tetramer | 1.304 | 0.013 |
C3O2 | Carbon suboxide | 1.251 | 0.027 |
C4H6 | 1-Methylcyclopropene | 1.300 | 0.208 |
C4H6 | 1-Methylcyclopropene | 1.476 | 0.787 |