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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
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-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C2H6 | Ethane | 0.003 |
Most positive difference | C3O2 | Carbon suboxide | 0.046 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H6 | Ethane | 1.536 | 0.003 |
CH3CH2SH | ethanethiol | 1.529 | 0.006 |
C4H4Se | selenophene | 1.433 | 0.008 |
CH3CSNH2 | Ethanethioamide | 1.512 | 0.009 |
CH3CH2CHO | Propanal | 1.523 | 0.010 |
CH3CH2CHO | Propanal | 1.509 | 0.010 |
C2H4S | Thiirane | 1.484 | 0.010 |
CH3CHO | Acetaldehyde | 1.501 | 0.014 |
C2H4 | Ethylene | 1.339 | 0.014 |
CH2CHCH2F | Allyl Fluoride | 1.488 | 0.018 |
CH3CCH | propyne | 1.460 | 0.018 |
CH2CHCH2F | Allyl Fluoride | 1.333 | 0.019 |
CH3CN | Acetonitrile | 1.458 | 0.020 |
C2H2+ | acetylene cation | 1.253 | 0.020 |
C2H4O | Ethylene oxide | 1.459 | 0.021 |
C3H4 | cyclopropene | 1.509 | 0.021 |
CH2CS | Thioketene | 1.314 | 0.022 |
C2H4F2 | 1,2-difluoroethane | 1.501 | 0.023 |
CH2CO | Ketene | 1.314 | 0.024 |
C3H4 | cyclopropene | 1.296 | 0.025 |
CH3CCH | propyne | 1.207 | 0.026 |
C4 | Carbon tetramer | 1.304 | 0.028 |
C3O2 | Carbon suboxide | 1.251 | 0.046 |