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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 M06-2X/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.459 5.380
C12H8 biphenylene rCC 1.428 6.226 4.798
C6H5CN phenyl cyanide rCC 1.397 5.374 3.976
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.292 2.782
C5H8 Ethenylcyclopropane rCC 1.475 3.764 2.289
HClO4 perchloric acid rHO 0.980 3.195 2.215
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.465 1.933
C4H8S Thiophene, tetrahydro- rCC 1.532 3.292 1.760
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.683 1.557
C12H8 biphenylene rCC 1.370 2.884 1.514
C5H8O Cyclopentanone rCO 1.215 2.681 1.466
C6H5CN phenyl cyanide rCC 1.388 2.793 1.405
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.503 1.388
C3H8O2 Propylene glycol rCO 1.420 2.723 1.303
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C3H8O2 Propylene glycol rCC 1.540 2.641 1.101
C6H5CN phenyl cyanide rHC 1.080 2.158 1.078
C6H5CN phenyl cyanide rHC 1.082 2.153 1.071
C12H8 biphenylene rCC 1.372 2.442 1.070
H2ONH3 Water Ammonia Dimer rNH 2.983 1.937 -1.046
C6H5CN phenyl cyanide rCC 1.451 2.429 0.978
C5H8O Cyclopentanone rCC 1.504 2.445 0.941
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
C5H8O Cyclopentanone rCC 1.557 2.435 0.878
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.173 0.727
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.173 0.681
Na2Cl2 Disodium dichloride rNaCl 2.584 3.176 0.592
ONNO NO dimer rNN 2.236 1.678 -0.558
Ne2 Neon dimer rNeNe 3.100 2.569 -0.531
C3H8O2 Propylene glycol rOH 1.000 1.517 0.517
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.471 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
Be2 Beryllium diatomic rBeBe 2.460 2.767 0.307
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
C6H5CN phenyl cyanide rCN 1.158 1.399 0.240
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
B2 Boron diatomic rBB 1.590 1.363 -0.227
HClO4 perchloric acid rOCl 1.641 1.422 -0.219
C2Cl4 Tetrachloroethylene rCCl 1.718 1.500 -0.218
HClO4 perchloric acid rOCl 1.414 1.629 0.215
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.906 0.205
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
C2F4 Tetrafluoroethylene rCF 1.319 1.500 0.181
Si2 Silicon diatomic rSiSi 2.246 2.076 -0.170
C5H8 Ethenylcyclopropane rCC 1.334 1.495 0.161
FO2 Dioxygen monofluoride rFO 1.649 1.490 -0.159
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
Cu2 Copper dimer rCuCu 2.220 2.076 -0.143
N2O3 Dinitrogen trioxide rNN 1.864 1.728 -0.136
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
CaH Calcium monohydride rHCa 2.003 2.120 0.118
CaH Calcium monohydride rHCa 2.003 2.120 0.118
CaCl calcium monochloride rClCa 2.437 2.551 0.114
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.619 0.106
He2+ helium dimer cation rHeHe 1.081 1.187 0.106
AlN Aluminum nitride rNAl 1.786 1.680 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.325 0.102
N2O4 Dinitrogen tetroxide rNN 1.782 1.685 -0.097
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.318 -0.096
Si2 Silicon diatomic rSiSi 2.246 2.151 -0.095
K2 Potassium dimer rKK 3.905 3.813 -0.092
C2F4 Tetrafluoroethylene rCC 1.311 1.400 0.089
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.455 -0.089
CaOH Calcium monohydroxide rOCa 1.976 2.062 0.086
NO3 Nitrogen trioxide rNO 1.238 1.322 0.085
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.396 -0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
CO Carbon monoxide rCO 1.128 1.203 0.075
C4H5NO 3-Methylisoxazole rNO 1.403 1.330 -0.073
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.330 -0.073
BC boron monocarbide rBC 1.491 1.419 -0.072
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
C4H5N (E)-2-Butenenitrile rCC 1.432 1.362 -0.070
C3H7SH 1-Propanethiol rCS 1.820 1.751 -0.069
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.567 0.069
PCl5 Phosphorus pentachloride rPCl 2.214 2.147 -0.067
C3H4N2 1H-Pyrazole rNN 1.351 1.287 -0.064
CaF Calcuium monofluoride rFCa 1.967 2.031 0.064
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.364 -0.063
C6H5F Fluorobenzene rCF 1.354 1.291 -0.063
BN boron nitride rBN 1.325 1.263 -0.062
BN boron nitride rBN 1.325 1.263 -0.062
C4H5NO 3-Methylisoxazole rCC 1.427 1.365 -0.062
CHOCHCHCH3 2-Butenal rCO 1.219 1.281 0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
CuF Copper monofluoride rCuF 1.745 1.686 -0.059
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
HNO2 Nitrous acid rNO 1.442 1.387 -0.055
C3H4N2 1H-Imidazole rCN 1.382 1.329 -0.053
S2Cl2 Disulfur dichloride rSS 1.931 1.984 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
C3H4N2 1H-Imidazole rCN 1.377 1.325 -0.052
FNO3 Fluorine nitrate rNO 1.507 1.455 -0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
NaLi lithium sodium rLiNa 2.889 2.838 -0.051
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.040 -0.051
C4H6 1-Methylcyclopropene rCH 1.070 1.020 -0.050
C4H6 1-Methylcyclopropene rCC 1.515 1.565 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
125 molecules.