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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
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-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 | C2H4O4 | Formic acid dimer | -0.069 |
Most positive difference | C2H4O4 | Formic acid dimer | 0.060 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H4O4 | Formic acid dimer | 1.320 | -0.069 |
CH3CH2O | Ethoxy radical | 1.388 | -0.066 |
C5H12O | Butane, 1-methoxy- | 1.448 | -0.048 |
C4H8O2 | 1,3-Dioxane | 1.439 | -0.026 |
CH2CHOH | ethenol | 1.372 | -0.023 |
CH3NO3 | Methyl nitrate | 1.437 | -0.022 |
C4H6O | Furan, 2,5-dihydro- | 1.440 | -0.022 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | -0.022 |
C5H12O | Butane, 1-methoxy- | 1.415 | -0.020 |
CH3OC2H5 | Ethane, methoxy- | 1.415 | -0.020 |
CH3OH | Methyl alcohol | 1.427 | -0.020 |
CH3ONO | Methyl nitrite | 1.437 | -0.020 |
HCO | Formyl radical | 1.198 | -0.017 |
C3H6O | 2-Propen-1-ol | 1.428 | -0.014 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 1.422 | -0.010 |
C3H3NO | Oxazole | 1.370 | -0.007 |
HCOOH | Formic acid | 1.343 | -0.006 |
CH3OC2H5 | Ethane, methoxy- | 1.407 | -0.005 |
C3H3NO | Oxazole | 1.357 | -0.005 |
HOCO+ | Hydrocarboxyl cation | 1.140 | -0.005 |
C4H5NO | 3-Methylisoxazole | 1.342 | -0.005 |
CH3CHO | Acetaldehyde | 1.216 | -0.004 |
FCO | Carbonyl fluoride | 1.180 | -0.003 |
C4H10O | Propane, 2-methoxy- | 1.422 | -0.003 |
H2COO | Dioxymethyl radical | 1.272 | -0.003 |
C2H2O2 | Ethanedial | 1.212 | -0.002 |
C5H8O | Cyclopentanone | 1.215 | -0.002 |
C5H8O | Methyl cyclopropyl ketone | 1.225 | -0.001 |
C4H8O2 | Ethyl acetate | 1.345 | -0.001 |
CHOCHCHCH3 | 2-Butenal | 1.219 | -0.001 |
C4H8O2 | 1,3-Dioxane | 1.393 | 0.001 |
H2CO | Formaldehyde | 1.205 | 0.001 |
C4H5NO | Isoxazole, 5-methyl- | 1.342 | 0.002 |
C5H10O | 2-Butanone, 3-methyl- | 1.217 | 0.002 |
C4H6O | Cyclobutanone | 1.202 | 0.003 |
C3H4O | Methylketene | 1.171 | 0.003 |
HFCO | formyl fluoride | 1.181 | 0.004 |
NH2CONH2 | Urea | 1.221 | 0.004 |
C4H6O2 | 2,3-Butanedione | 1.214 | 0.004 |
HCOOH | Formic acid | 1.202 | 0.004 |
CH3CH(CH3)ONO | Isopropyl nitrite | 1.432 | 0.004 |
HCONHCH3 | N-methylformamide | 1.219 | 0.005 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 1.208 | 0.008 |
ClCOClCO | Oxalyl chloride | 1.182 | 0.008 |
CH2CO | Ketene | 1.162 | 0.008 |
CHONH2 | formamide | 1.210 | 0.008 |
CO+ | carbon monoxide cation | 1.115 | 0.008 |
OCSe | Carbonyl selenide | 1.159 | 0.008 |
OCS | Carbonyl sulfide | 1.160 | 0.008 |
CO | Carbon monoxide | 1.128 | 0.009 |
CH3COF | Acetyl fluoride | 1.181 | 0.009 |
BH3CO | Borane carbonyl | 1.135 | 0.010 |
COBr2 | Carbonic dibromide | 1.172 | 0.010 |
HOCO+ | Hydrocarboxyl cation | 1.209 | 0.011 |
C4H8O2 | Ethyl acetate | 1.203 | 0.011 |
C3H4O | Cyclopropanone | 1.191 | 0.012 |
C3H8O2 | 1,3-Propanediol | 1.410 | 0.016 |
C3O2 | Carbon suboxide | 1.146 | 0.024 |
C4H8O2 | Ethyl acetate | 1.448 | 0.049 |
C2H4O4 | Formic acid dimer | 1.217 | 0.060 |