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 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CO+ | carbon monoxide cation | -0.015 |
Most positive difference | C3O2 | Carbon suboxide | 0.035 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CO+ | carbon monoxide cation | 1.115 | -0.015 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | -0.007 |
FCO | Carbonyl fluoride | 1.180 | -0.002 |
CH3OH | Methyl alcohol | 1.427 | 0.002 |
NH2CONH2 | Urea | 1.221 | 0.002 |
CH3CHO | Acetaldehyde | 1.216 | 0.004 |
C3H3NO | Oxazole | 1.357 | 0.006 |
C3H3NO | Oxazole | 1.370 | 0.006 |
HCOOH | Formic acid | 1.202 | 0.008 |
HCOOH | Formic acid | 1.343 | 0.010 |
BH3CO | Borane carbonyl | 1.135 | 0.010 |
H2CO | Formaldehyde | 1.205 | 0.012 |
CHONH2 | formamide | 1.210 | 0.013 |
CH2CO | Ketene | 1.162 | 0.014 |
CO2 | Carbon dioxide | 1.162 | 0.015 |
OCS | Carbonyl sulfide | 1.160 | 0.017 |
C2H4O | Ethylene oxide | 1.425 | 0.018 |
OCSe | Carbonyl selenide | 1.159 | 0.018 |
CO | Carbon monoxide | 1.128 | 0.018 |
H2COO | Dioxymethyl radical | 1.272 | 0.030 |
C3O2 | Carbon suboxide | 1.146 | 0.035 |