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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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.004 | -0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | 0.010 | 0.012 | 0.014 | 0.016 | 0.018 | 0.020 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C2H | Ethynyl radical | -0.004 |
Most positive difference | C3 | carbon trimer | 0.017 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H | Ethynyl radical | 1.217 | -0.004 |
C2H2+ | acetylene cation | 1.253 | -0.001 |
C2 | Carbon diatomic | 1.243 | 0.001 |
C2H2 | Acetylene | 1.203 | 0.003 |
C3 | carbon trimer | 1.277 | 0.017 |