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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
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
Ne2 Neon dimer rNeNe 3.100 2.490 -0.610
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
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
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
ClF+ clorine monofluoride cation rFCl 1.448 1.571 0.123
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
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
Na2+ sodium dimer cation rNaNa 3.540 3.610 0.070
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
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
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
NaK Sodium Potassium rNaK 3.589 3.526 -0.063
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
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
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
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
91 molecules.