Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3CHS | Thioacetaldehyde | -0.019 |
Most positive difference | C3O2 | Carbon suboxide | 0.018 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3CHS | Thioacetaldehyde | 1.506 | -0.019 |
C2H6 | Ethane | 1.536 | -0.014 |
C2H4 | Ethylene | 1.339 | -0.013 |
CH3CH2SH | ethanethiol | 1.529 | -0.012 |
CH2CS | Thioketene | 1.314 | -0.011 |
CH3CCH | propyne | 1.207 | -0.010 |
C3H4 | cyclopropene | 1.296 | -0.009 |
C2H2+ | acetylene cation | 1.253 | -0.008 |
C2H4S | Thiirane | 1.484 | -0.006 |
C3H4 | cyclopropene | 1.509 | -0.005 |
CH2CO | Ketene | 1.314 | -0.005 |
CH3CHO | Acetaldehyde | 1.501 | -0.005 |
C4 | Carbon tetramer | 1.304 | -0.005 |
CH3CCH | propyne | 1.460 | -0.004 |
CH3CN | Acetonitrile | 1.458 | -0.003 |
C2H4O | Ethylene oxide | 1.459 | 0.001 |
C3O2 | Carbon suboxide | 1.251 | 0.018 |