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 | CO+ | carbon monoxide cation | -0.008 |
Most positive difference | C4H8O2 | Ethyl acetate | 0.073 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CO+ | carbon monoxide cation | 1.115 | -0.008 |
CH3OH | Methyl alcohol | 1.427 | -0.007 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | -0.007 |
CF3COOH | trifluoroacetic acid | 1.353 | -0.004 |
C3H6O | 2-Propen-1-ol | 1.428 | -0.001 |
CH3OC2H5 | Ethane, methoxy- | 1.415 | -0.001 |
C2H2O4 | Oxalic Acid | 1.336 | 0.000 |
CF3OF | Trifluoromethylhypofluorite | 1.395 | 0.002 |
NH2CONH2 | Urea | 1.221 | 0.003 |
C3H2O3 | vinylene carbonate | 1.385 | 0.004 |
FCO | Carbonyl fluoride | 1.180 | 0.004 |
C5H8O | Methyl cyclopropyl ketone | 1.225 | 0.006 |
CH3CHO | Acetaldehyde | 1.216 | 0.006 |
C5H8O | Cyclopentanone | 1.215 | 0.007 |
C3H3NO | Oxazole | 1.370 | 0.009 |
C3H3NO | Oxazole | 1.357 | 0.009 |
C3H2O3 | vinylene carbonate | 1.191 | 0.010 |
HCOOH | Formic acid | 1.202 | 0.011 |
CH3OC2H5 | Ethane, methoxy- | 1.407 | 0.012 |
HCOOH | Formic acid | 1.343 | 0.013 |
CH3CH2CHO | Propanal | 1.210 | 0.013 |
H2CO | Formaldehyde | 1.205 | 0.014 |
C2H4O | Ethylene oxide | 1.425 | 0.014 |
C2H5NO3 | Nitric acid, ethyl ester | 1.430 | 0.015 |
C2H2O4 | Oxalic Acid | 1.205 | 0.015 |
C4H8O2 | Ethyl acetate | 1.203 | 0.016 |
BH3CO | Borane carbonyl | 1.135 | 0.017 |
ClCOClCO | Oxalyl chloride | 1.182 | 0.019 |
C4H8O2 | Ethyl acetate | 1.345 | 0.019 |
CF3COOH | trifluoroacetic acid | 1.192 | 0.021 |
C3H2O3 | vinylene carbonate | 1.364 | 0.021 |
CO2 | Carbon dioxide | 1.162 | 0.022 |
CH2CO | Ketene | 1.162 | 0.022 |
OCS | Carbonyl sulfide | 1.160 | 0.025 |
OCSe | Carbonyl selenide | 1.159 | 0.026 |
CO | Carbon monoxide | 1.128 | 0.027 |
C3O2 | Carbon suboxide | 1.146 | 0.044 |
H2COO | Dioxymethyl radical | 1.272 | 0.050 |
C4H8O2 | Ethyl acetate | 1.448 | 0.073 |