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 | ||||||||||||||||||||||||||||||||||||||||
-0.060 | -0.050 | -0.040 | -0.030 | -0.020 | -0.010 | -0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H3NO | Isoxazole | -0.051 |
Most positive difference | C3O2 | Carbon suboxide | 0.024 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H3NO | Isoxazole | 1.356 | -0.051 |
CH2CHCH3 | Propene | 1.353 | -0.020 |
C2H6 | Ethane | 1.536 | -0.009 |
CH3CH2SH | ethanethiol | 1.528 | -0.007 |
C2H4 | Ethylene | 1.339 | -0.006 |
CH2CHF | Ethene, fluoro- | 1.329 | -0.006 |
C2H2O2 | Ethanedial | 1.526 | -0.004 |
CH2CHCHO | Acrolein | 1.339 | -0.004 |
C2H2+ | acetylene cation | 1.253 | -0.003 |
CH2CS | Thioketene | 1.314 | -0.003 |
CH3CH2CHO | Propanal | 1.509 | -0.002 |
CH2CHCH2F | Allyl Fluoride | 1.333 | -0.002 |
CH3CCH | propyne | 1.207 | -0.002 |
CH3CH2CHO | Propanal | 1.523 | -0.002 |
C2H4S | Thiirane | 1.484 | -0.001 |
C3H4 | cyclopropene | 1.296 | -0.001 |
HCCF | Fluoroacetylene | 1.198 | -0.001 |
C3H4 | cyclopropene | 1.509 | 0.000 |
CH2CCH2 | allene | 1.308 | 0.001 |
C2H5CN | ethyl cyanide | 1.468 | 0.001 |
CH2CO | Ketene | 1.314 | 0.002 |
C4H4Se | selenophene | 1.433 | 0.002 |
CH3CHO | Acetaldehyde | 1.501 | 0.002 |
C2H4O | Ethylene oxide | 1.459 | 0.004 |
CH3CCH | propyne | 1.460 | 0.005 |
C2H5CN | ethyl cyanide | 1.526 | 0.005 |
CH3CN | Acetonitrile | 1.458 | 0.006 |
SiC2 | Silicon dicarbide | 1.265 | 0.007 |
C4 | Carbon tetramer | 1.304 | 0.007 |
CH2CHCH2F | Allyl Fluoride | 1.488 | 0.008 |
CH2CHCHO | Acrolein | 1.479 | 0.008 |
CH2CHCH3 | Propene | 1.488 | 0.012 |
C2H4F2 | 1,2-difluoroethane | 1.501 | 0.013 |
C3O2 | Carbon suboxide | 1.251 | 0.024 |