Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
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10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -0.019 |
Most positive difference | C4H8O2 | Ethyl acetate | 0.064 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCO | Formyl radical | 1.198 | -0.019 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | -0.013 |
C2H2O4 | Oxalic Acid | 1.336 | -0.012 |
CH3CHO | Acetaldehyde | 1.216 | -0.008 |
C2H2O2 | Ethanedial | 1.212 | -0.006 |
C2H4O4 | Formic acid dimer | 1.320 | -0.005 |
C3H2O3 | vinylene carbonate | 1.385 | -0.005 |
C3H2O3 | vinylene carbonate | 1.191 | -0.004 |
CH2CHCHO | Acrolein | 1.215 | -0.003 |
CH3OCH3 | Dimethyl ether | 1.411 | -0.002 |
HCOOH | Formic acid | 1.202 | -0.002 |
BH3CO | Borane carbonyl | 1.135 | -0.002 |
CH3CH2CHO | Propanal | 1.210 | -0.002 |
CH3COCH3 | Acetone | 1.214 | -0.002 |
CF2O | Carbonic difluoride | 1.174 | -0.001 |
C4H4O | Furan | 1.362 | -0.000 |
HCONHCH3 | N-methylformamide | 1.219 | -0.000 |
C2H2O4 | Oxalic Acid | 1.205 | 0.000 |
H2COO | Dioxymethyl radical | 1.272 | 0.000 |
OCSe | Carbonyl selenide | 1.159 | 0.001 |
C2H4O4 | Formic acid dimer | 1.217 | 0.001 |
ClCOClCO | Oxalyl chloride | 1.182 | 0.001 |
OCS | Carbonyl sulfide | 1.160 | 0.001 |
HCOOH | Formic acid | 1.343 | 0.002 |
CO2 | Carbon dioxide | 1.162 | 0.002 |
CO+ | carbon monoxide cation | 1.115 | 0.002 |
CH2CO | Ketene | 1.162 | 0.003 |
CO | Carbon monoxide | 1.128 | 0.004 |
C4H8O2 | Ethyl acetate | 1.203 | 0.004 |
C2H4O | Ethylene oxide | 1.425 | 0.004 |
C4H8O2 | Ethyl acetate | 1.345 | 0.007 |
C3H2O3 | vinylene carbonate | 1.364 | 0.008 |
C3O2 | Carbon suboxide | 1.146 | 0.020 |
C4H8O2 | Ethyl acetate | 1.448 | 0.064 |