Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.020 | -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 | H2COO | Dioxymethyl radical | -0.015 |
Most positive difference | CH3OCl | methyl hypochlorite | 0.093 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
H2COO | Dioxymethyl radical | 1.272 | -0.015 |
C6H5OCH3 | Anisole | 1.399 | -0.013 |
C6H10O | cyclohexanone | 1.229 | -0.001 |
HCO | Formyl radical | 1.198 | -0.001 |
HOCO+ | Hydrocarboxyl cation | 1.140 | 0.000 |
CF3COOH | trifluoroacetic acid | 1.353 | 0.002 |
C3H2O3 | vinylene carbonate | 1.191 | 0.004 |
FCO | Carbonyl fluoride | 1.180 | 0.004 |
OCS | Carbonyl sulfide | 1.160 | 0.007 |
C5H8O | Methyl cyclopropyl ketone | 1.225 | 0.007 |
C5H8O | Cyclopentanone | 1.215 | 0.008 |
OCSe | Carbonyl selenide | 1.159 | 0.008 |
C2H2O4 | Oxalic Acid | 1.336 | 0.008 |
C3H7NO | dimethylformamide | 1.224 | 0.009 |
BH3CO | Borane carbonyl | 1.135 | 0.010 |
ClCOClCO | Oxalyl chloride | 1.182 | 0.010 |
CH3CH(NH2)COOH | Alanine | 1.347 | 0.010 |
C2H2O4 | Oxalic Acid | 1.205 | 0.012 |
HOCH2COOH | Hydroxyacetic acid | 1.210 | 0.012 |
CF2O | Carbonic difluoride | 1.174 | 0.014 |
NH2CONH2 | Urea | 1.221 | 0.014 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 1.208 | 0.014 |
C4H6O2 | 2,3-Butanedione | 1.214 | 0.014 |
HOCH2COOH | Hydroxyacetic acid | 1.349 | 0.015 |
CO+ | carbon monoxide cation | 1.115 | 0.015 |
C4H8O2 | Ethyl acetate | 1.203 | 0.016 |
HCONHCH3 | N-methylformamide | 1.219 | 0.016 |
CF3COOH | trifluoroacetic acid | 1.192 | 0.016 |
C2H2O2 | Ethanedial | 1.212 | 0.016 |
CH2CHCHO | Acrolein | 1.215 | 0.016 |
CH3CHO | Acetaldehyde | 1.216 | 0.017 |
HCOOH | Formic acid | 1.202 | 0.017 |
CF3OF | Trifluoromethylhypofluorite | 1.395 | 0.018 |
COBr2 | Carbonic dibromide | 1.172 | 0.018 |
C6H5OCH3 | Anisole | 1.433 | 0.018 |
HFCO | formyl fluoride | 1.181 | 0.020 |
CH3CH2CHO | Propanal | 1.210 | 0.020 |
CH2ClCHO | chloroacetaldehyde | 1.206 | 0.022 |
CH2CO | Ketene | 1.162 | 0.023 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | 0.023 |
CHONH2 | formamide | 1.210 | 0.023 |
C4H8O2 | 1,3-Dioxane | 1.439 | 0.024 |
CH3CH(NH2)COOH | Alanine | 1.192 | 0.025 |
CO | Carbon monoxide | 1.128 | 0.025 |
CH2CHOH | ethenol | 1.372 | 0.026 |
HOCO+ | Hydrocarboxyl cation | 1.209 | 0.026 |
C4H8O2 | Ethyl acetate | 1.345 | 0.028 |
C3H3NO | Oxazole | 1.357 | 0.029 |
HNCO | Isocyanic acid | 1.164 | 0.029 |
C4H6O | Furan, 2,5-dihydro- | 1.440 | 0.032 |
C3O2 | Carbon suboxide | 1.146 | 0.033 |
HCOOH | Formic acid | 1.343 | 0.033 |
C3H3NO | Oxazole | 1.370 | 0.034 |
C3H6O | 2-Propen-1-ol | 1.428 | 0.036 |
C3H2O3 | vinylene carbonate | 1.385 | 0.036 |
HOCH2COOH | Hydroxyacetic acid | 1.406 | 0.037 |
CH3OC2H5 | Ethane, methoxy- | 1.415 | 0.038 |
C3H2O3 | vinylene carbonate | 1.364 | 0.038 |
CH3OH | Methyl alcohol | 1.427 | 0.038 |
CH3ONO | Methyl nitrite | 1.437 | 0.039 |
CH3OCH3 | Dimethyl ether | 1.411 | 0.044 |
C4H8O2 | 1,3-Dioxane | 1.393 | 0.045 |
CH3OC2H5 | Ethane, methoxy- | 1.407 | 0.049 |
C2H5NO3 | Nitric acid, ethyl ester | 1.430 | 0.057 |
C3H8O2 | 1,3-Propanediol | 1.410 | 0.060 |
CH3CH2O | Ethoxy radical | 1.388 | 0.071 |
CH2O2 | Dioxirane | 1.388 | 0.072 |
C2H4O | Ethylene oxide | 1.425 | 0.075 |
C4H8O2 | Ethyl acetate | 1.448 | 0.080 |
CH3OCl | methyl hypochlorite | 1.389 | 0.093 |