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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B2PLYP/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.306 2.796
C5H8 Ethenylcyclopropane rCC 1.475 3.779 2.304
HClO4 perchloric acid rHO 0.980 3.207 2.227
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.471 1.939
C4H8S Thiophene, tetrahydro- rCC 1.532 3.303 1.771
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.680 1.554
C5H8O Cyclopentanone rCO 1.215 2.684 1.469
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.510 1.395
C3H8O2 Propylene glycol rCO 1.420 2.737 1.317
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.426 1.309
C3H8O2 Propylene glycol rCC 1.540 2.656 1.116
H2ONH3 Water Ammonia Dimer rNH 2.983 1.959 -1.024
C5H8O Cyclopentanone rCC 1.504 2.447 0.943
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.362 0.932
C5H8O Cyclopentanone rCC 1.557 2.449 0.892
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.177 0.685
C3H8O2 Propylene glycol rOH 1.000 1.519 0.519
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
ONNO NO dimer rNN 2.236 1.910 -0.326
Mg2 Magnesium diatomic rMgMg 3.891 4.205 0.315
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
HClO4 perchloric acid rOCl 1.414 1.646 0.232
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
HClO4 perchloric acid rOCl 1.641 1.431 -0.210
B2 Boron diatomic rBB 1.590 1.380 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.908 0.207
Cu2 Copper dimer rCuCu 2.220 2.023 -0.197
FO2 Dioxygen monofluoride rFO 1.649 1.483 -0.166
C5H8 Ethenylcyclopropane rCC 1.334 1.500 0.166
Si2 Silicon diatomic rSiSi 2.246 2.094 -0.153
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.667 -0.152
CaCl calcium monochloride rClCa 2.437 2.564 0.127
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
AlN Aluminum nitride rNAl 1.786 1.665 -0.121
CaH Calcium monohydride rHCa 2.003 2.123 0.121
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
CuO Copper Monoxide rCuO 1.724 1.606 -0.119
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.626 0.113
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.736 -0.113
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.335 0.112
He2+ helium dimer cation rHeHe 1.081 1.181 0.100
Be2 Beryllium diatomic rBeBe 2.460 2.559 0.099
CaOH Calcium monohydroxide rOCa 1.976 2.069 0.093
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.455 -0.089
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.328 -0.086
ClFO3 Perchloryl fluoride rFCl 1.598 1.680 0.082
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.395 -0.077
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.575 0.077
Si2 Silicon diatomic rSiSi 2.246 2.173 -0.073
C4H5N (E)-2-Butenenitrile rCC 1.432 1.359 -0.073
CaF Calcuium monofluoride rFCa 1.967 2.037 0.070
CHOCHCHCH3 2-Butenal rCO 1.219 1.289 0.070
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
C2 Carbon diatomic rCC 1.243 1.312 0.069
BC boron monocarbide rBC 1.491 1.423 -0.068
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.336 -0.067
C4H5NO 3-Methylisoxazole rNO 1.403 1.336 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NO3 Nitrogen trioxide rNO 1.238 1.304 0.066
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.362 -0.065
KCl Potassium Chloride rKCl 2.667 2.731 0.064
C4H5NO 3-Methylisoxazole rCC 1.427 1.363 -0.064
SOCl2 thionyl chloride rSCl 2.076 2.137 0.061
C6H5F Fluorobenzene rCF 1.354 1.294 -0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.058
ClS2 Sulfur chloride rSCl 2.071 2.129 0.058
C4H6 1-Methylcyclopropene rCC 1.515 1.572 0.057
BrF5 bromine pentafluoride rFBr 1.689 1.745 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
PCl5 Phosphorus pentachloride rPCl 2.214 2.160 -0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.039 -0.052
C4H6 1-Methylcyclopropene rCH 1.070 1.019 -0.051
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
KH Potassium hydride rHK 2.243 2.293 0.050
H2SO4 Sulfuric acid rSO 1.574 1.624 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
93 molecules.