Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
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20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.080 | -0.060 | -0.040 | -0.020 | 0.000 | 0.020 | 0.040 | 0.060 | 0.080 | 0.100 | 0.120 | 0.140 | 0.160 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | H2COO | Dioxymethyl radical | -0.072 |
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 | -0.072 |
HCO | Formyl radical | 1.198 | -0.039 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | -0.033 |
OCSe | Carbonyl selenide | 1.159 | -0.033 |
C3H6O | Propylene oxide | 1.436 | -0.032 |
C4H10O | Ethanol, 1,1-dimethyl- | 1.446 | -0.031 |
C5H8O | Methyl cyclopropyl ketone | 1.225 | -0.029 |
OCS | Carbonyl sulfide | 1.160 | -0.029 |
CH3OH | Methyl alcohol | 1.427 | -0.028 |
HOCH2COOH | Hydroxyacetic acid | 1.349 | -0.028 |
CF3OF | Trifluoromethylhypofluorite | 1.395 | -0.028 |
CH3CHO | Acetaldehyde | 1.216 | -0.028 |
C3H7NO | dimethylformamide | 1.224 | -0.028 |
FCO | Carbonyl fluoride | 1.180 | -0.027 |
C2H2O2 | Ethanedial | 1.212 | -0.027 |
C3H3NO | Oxazole | 1.357 | -0.027 |
C5H8O | Cyclopentanone | 1.215 | -0.026 |
C4H2O3 | Maleic Anhydride | 1.386 | -0.026 |
BH3CO | Borane carbonyl | 1.135 | -0.025 |
CH2CHCHO | Acrolein | 1.215 | -0.025 |
C3H2O3 | vinylene carbonate | 1.364 | -0.025 |
CH3OC2H5 | Ethane, methoxy- | 1.415 | -0.024 |
C2H4O | Ethylene oxide | 1.425 | -0.024 |
HCONHCH3 | N-methylformamide | 1.219 | -0.024 |
C3H6O | 2-Propen-1-ol | 1.428 | -0.023 |
HOCH2COOH | Hydroxyacetic acid | 1.210 | -0.023 |
CH3CONH2 | Acetamide | 1.220 | -0.023 |
CH2ClCHO | chloroacetaldehyde | 1.206 | -0.022 |
CH3CH2CHO | Propanal | 1.210 | -0.022 |
H2CO | Formaldehyde | 1.205 | -0.021 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 1.208 | -0.021 |
HCOOH | Formic acid | 1.343 | -0.020 |
HCOOH | Formic acid | 1.202 | -0.020 |
C2H2O4 | Oxalic Acid | 1.336 | -0.020 |
C4H2O3 | Maleic Anhydride | 1.192 | -0.020 |
C4H8O2 | Ethyl acetate | 1.345 | -0.019 |
C3H2O3 | vinylene carbonate | 1.191 | -0.019 |
CO2 | Carbon dioxide | 1.162 | -0.019 |
HOCH2COOH | Hydroxyacetic acid | 1.406 | -0.018 |
C4H4O | Furan | 1.362 | -0.018 |
CH2CO | Ketene | 1.162 | -0.017 |
CHONH2 | formamide | 1.210 | -0.017 |
CO+ | carbon monoxide cation | 1.115 | -0.017 |
ClCOClCO | Oxalyl chloride | 1.182 | -0.017 |
CF2O | Carbonic difluoride | 1.174 | -0.017 |
COBr2 | Carbonic dibromide | 1.172 | -0.016 |
C3H3NO | Oxazole | 1.370 | -0.016 |
C4H8O2 | Ethyl acetate | 1.203 | -0.015 |
CO | Carbon monoxide | 1.128 | -0.014 |
C3H2O3 | vinylene carbonate | 1.385 | -0.014 |
C4H10O | Propane, 2-methoxy- | 1.422 | -0.013 |
C3H4O | Cyclopropanone | 1.191 | -0.012 |
CH3OC2H5 | Ethane, methoxy- | 1.407 | -0.010 |
C3O2 | Carbon suboxide | 1.146 | -0.006 |
CH3CH2O | Ethoxy radical | 1.388 | -0.000 |
C3H8O2 | 1,3-Propanediol | 1.410 | 0.001 |
C2H2O4 | Oxalic Acid | 1.205 | 0.007 |
C2H5NO3 | Nitric acid, ethyl ester | 1.430 | 0.009 |
CH3OCl | methyl hypochlorite | 1.389 | 0.022 |
C4H8O2 | Ethyl acetate | 1.448 | 0.066 |