Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | 0.110 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | H2COO | Dioxymethyl radical | -0.005 |
Most positive difference | C4H8O2 | Ethyl acetate | 0.066 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
H2COO | Dioxymethyl radical | 1.272 | -0.005 |
HCO | Formyl radical | 1.198 | 0.002 |
C2H2O4 | Oxalic Acid | 1.336 | 0.003 |
C2H4O4 | Formic acid dimer | 1.320 | 0.004 |
OCS | Carbonyl sulfide | 1.160 | 0.014 |
C3H2O3 | vinylene carbonate | 1.191 | 0.015 |
OCSe | Carbonyl selenide | 1.159 | 0.015 |
CH3CHO | Acetaldehyde | 1.216 | 0.016 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | 0.016 |
C2H2O2 | Ethanedial | 1.212 | 0.017 |
CH3CH2OH | Ethanol | 1.431 | 0.017 |
CF2O | Carbonic difluoride | 1.174 | 0.018 |
BH3CO | Borane carbonyl | 1.135 | 0.018 |
CO+ | carbon monoxide cation | 1.115 | 0.019 |
HCOOH | Formic acid | 1.343 | 0.019 |
CH2CHCHO | Acrolein | 1.215 | 0.020 |
ClCOClCO | Oxalyl chloride | 1.182 | 0.020 |
C2H2O4 | Oxalic Acid | 1.205 | 0.020 |
CO2 | Carbon dioxide | 1.162 | 0.020 |
HCONHCH3 | N-methylformamide | 1.219 | 0.020 |
HCOOH | Formic acid | 1.202 | 0.020 |
CH3CH2CHO | Propanal | 1.210 | 0.021 |
C4H8O2 | Ethyl acetate | 1.345 | 0.022 |
CH3COCH3 | Acetone | 1.214 | 0.022 |
H2CO | Formaldehyde | 1.205 | 0.022 |
C4H4O | Furan | 1.362 | 0.023 |
C3H2O3 | vinylene carbonate | 1.385 | 0.024 |
CO | Carbon monoxide | 1.128 | 0.024 |
CH2CO | Ketene | 1.162 | 0.025 |
CH3OCH3 | Dimethyl ether | 1.411 | 0.025 |
C2H4O4 | Formic acid dimer | 1.217 | 0.027 |
C4H8O2 | Ethyl acetate | 1.203 | 0.028 |
C3H2O3 | vinylene carbonate | 1.364 | 0.033 |
C3O2 | Carbon suboxide | 1.146 | 0.037 |
C2H4O | Ethylene oxide | 1.425 | 0.052 |
C4H8O2 | Ethyl acetate | 1.448 | 0.066 |