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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8 Ethenylcyclopropane rCC 1.475 3.765 2.290
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.463 1.931
H2SO4 Sulfuric acid rOH 0.970 2.861 1.891
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.501 1.386
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.418 1.301
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 2.049 -0.934
Na2 Sodium diatomic rNaNa 3.079 2.303 -0.776
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.172 0.726
C4H8S Thiophene, tetrahydro- rCH 1.117 1.836 0.719
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.172 0.680
ONNO NO dimer rNN 2.236 1.568 -0.668
Na2Cl2 Disodium dichloride rNaCl 2.584 3.238 0.654
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.546 0.455
Be2 Beryllium diatomic rBeBe 2.460 2.913 0.453
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
Mg2 Magnesium diatomic rMgMg 3.891 3.440 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.467 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
C4H6O2 2,3-Butanedione rCH 1.114 1.493 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.446 0.359
C3H3NO Oxazole rCH 1.075 1.419 0.344
C4H8S Thiophene, tetrahydro- rCS 1.835 2.161 0.326
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
ZnS Zinc sulfide rSZn 2.046 2.281 0.235
B2 Boron diatomic rBB 1.590 1.363 -0.227
B2F4 Diboron tetrafluoride rBB 1.720 1.498 -0.222
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.258 0.218
Al2 Aluminum diatomic rAlAl 2.701 2.906 0.205
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Ne2 Neon dimer rNeNe 3.100 2.910 -0.190
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
CaH Calcium monohydride rHCa 2.003 2.171 0.168
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
C5H8 Ethenylcyclopropane rCC 1.334 1.495 0.161
NaK Sodium Potassium rNaK 3.589 3.430 -0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2 Boron diatomic rBB 1.590 1.436 -0.154
B2Cl4 Diboron tetrachloride rBB 1.702 1.548 -0.154
Ar2 Argon dimer rArAr 3.758 3.606 -0.152
NO3 Nitrogen trioxide rNO 1.238 1.387 0.149
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
K2 Potassium dimer rKK 3.905 3.760 -0.145
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
Ne2 Neon dimer rNeNe 3.100 2.961 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.137
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
HOCO+ Hydrocarboxyl cation rCO 1.209 1.338 0.130
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.129
B2F4 Diboron tetrafluoride rBF 1.317 1.438 0.121
NO3 Nitrogen trioxide rNO 1.238 1.357 0.120
CaH Calcium monohydride rHCa 2.003 2.118 0.116
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
NaF sodium fluoride rNaF 1.926 1.815 -0.111
PF3 Phosphorus trifluoride rFP 1.561 1.671 0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
NaK Sodium Potassium rNaK 3.589 3.481 -0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C12H8 biphenylene rCC 1.524 1.421 -0.103
CO Carbon monoxide rCO 1.128 1.231 0.103
CaCl calcium monochloride rClCa 2.437 2.538 0.102
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.427 0.099
C12H8 biphenylene rCC 1.432 1.530 0.098
Si2 Silicon diatomic rSiSi 2.246 2.149 -0.097
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
FNO Nitrosyl fluoride rNF 1.512 1.416 -0.096
Cu2 Copper dimer rCuCu 2.220 2.125 -0.094
B2 Boron diatomic rBB 1.590 1.496 -0.094
C12H8 biphenylene rCC 1.524 1.432 -0.092
CHCCH2CH3 1-Butyne rCC 1.457 1.549 0.092
NF3 Nitrogen trifluoride rNF 1.365 1.456 0.091
C3H3NO Oxazole rCN 1.395 1.305 -0.091
BC boron monocarbide rBC 1.491 1.401 -0.090
AlN Aluminum nitride rNAl 1.786 1.697 -0.089
N2O3 Dinitrogen trioxide rNN 1.864 1.777 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
CH3CH2O Ethoxy radical rCC 1.521 1.437 -0.084
CaOH Calcium monohydroxide rOCa 1.976 2.058 0.082
CH3OCl methyl hypochlorite rCO 1.389 1.471 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
O2 Oxygen diatomic rOO 1.208 1.287 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
C3H4O Cyclopropanone rCO 1.191 1.269 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
HO2 Hydroperoxy radical rOO 1.331 1.407 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
O2 Oxygen diatomic rOO 1.208 1.283 0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
FO2 Dioxygen monofluoride rFO 1.649 1.577 -0.072
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.420 -0.072
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
HNO2 Nitrous acid rNO 1.442 1.377 -0.065
MgF2 Magnesium fluoride rFMg 1.770 1.705 -0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
FO Oxygen monofluoride rFO 1.354 1.418 0.063
BrO Bromine monoxide rOBr 1.718 1.780 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
BN boron nitride rBN 1.325 1.263 -0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
HOCO+ Hydrocarboxyl cation rCO 1.140 1.201 0.061
CH2NOH formaldoxime rN-O 1.408 1.468 0.060
O2+ diatomic oxygen cation rOO 1.116 1.176 0.059
HCNO fulminic acid rNO 1.199 1.258 0.059
HCNO fulminic acid rNO 1.199 1.258 0.059
CH3OCl methyl hypochlorite rOCl 1.674 1.731 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
N2O4 Dinitrogen tetroxide rNN 1.782 1.725 -0.057
ScH Scandium monohydride rHSc 1.775 1.719 -0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
H2O2 Hydrogen peroxide rOO 1.475 1.419 -0.056
H2O3 Hydrogen trioxide rOO 1.428 1.484 0.056
LiK Lithium Potassium rLiK 3.270 3.326 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.056
CO Carbon monoxide rCO 1.128 1.183 0.054
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
N2O Nitrous oxide rNO 1.184 1.238 0.054
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
C4H10O Ethoxy ethane rCO 1.411 1.463 0.052
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
CuF Copper monofluoride rCuF 1.745 1.693 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.205 0.052
ScF Scandium monofluoride rFSc 1.788 1.840 0.052
CH2O2 Dioxirane rOO 1.516 1.464 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.041 -0.050
182 molecules.