Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.040 | -0.030 | -0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -0.035 |
Most positive difference | C4H8O2 | Ethyl acetate | 0.065 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCO | Formyl radical | 1.198 | -0.035 |
C4H6O2 | 2,3-Butanedione | 1.214 | -0.009 |
C2H2O2 | Ethanedial | 1.212 | -0.007 |
CH3COOH | Acetic acid | 1.212 | -0.005 |
CH3COCH3 | Acetone | 1.214 | -0.004 |
C3H2O3 | vinylene carbonate | 1.191 | -0.004 |
HOCH2COOH | Hydroxyacetic acid | 1.210 | -0.004 |
CH2CHCHO | Acrolein | 1.215 | -0.003 |
H2CO | Formaldehyde | 1.205 | 0.006 |
CH3OCHO | methyl formate | 1.200 | 0.006 |
CF2O | Carbonic difluoride | 1.174 | 0.006 |
C4H8O2 | Ethyl acetate | 1.203 | 0.006 |
BH3CO | Borane carbonyl | 1.135 | 0.007 |
CHONH2 | formamide | 1.210 | 0.008 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | 0.011 |
HOCH2COOH | Hydroxyacetic acid | 1.406 | 0.013 |
CH3OCHO | methyl formate | 1.437 | 0.015 |
CH3COOH | Acetic acid | 1.361 | 0.019 |
HOCH2COOH | Hydroxyacetic acid | 1.349 | 0.022 |
C3H2O3 | vinylene carbonate | 1.385 | 0.023 |
CH3OCH3 | Dimethyl ether | 1.411 | 0.028 |
C4H8O2 | Ethyl acetate | 1.345 | 0.030 |
CH3OCHO | methyl formate | 1.334 | 0.036 |
C2H4O | Ethylene oxide | 1.425 | 0.037 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 1.410 | 0.038 |
C3H2O3 | vinylene carbonate | 1.364 | 0.044 |
CHOCHCHCH3 | 2-Butenal | 1.219 | 0.051 |
C4H8O2 | Ethyl acetate | 1.448 | 0.065 |