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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 wB97X-D/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.305 -107.195
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.465 1.933
H2SO4 Sulfuric acid rOH 0.970 2.857 1.887
C4H8S Thiophene, tetrahydro- rCC 1.532 3.294 1.762
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.505 1.390
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.420 1.303
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.892 1.068
H2ONH3 Water Ammonia Dimer rNH 2.983 2.047 -0.936
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.683 0.859
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.173 0.727
C4H8S Thiophene, tetrahydro- rCH 1.117 1.835 0.718
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.173 0.681
Na2Cl2 Disodium dichloride rNaCl 2.584 3.258 0.674
ONNO NO dimer rNN 2.236 1.575 -0.661
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
ONNO NO dimer rNN 2.236 1.705 -0.532
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
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
C4H6O2 2,3-Butanedione rCH 1.114 1.553 0.439
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
ZnS Zinc sulfide rSZn 2.046 2.459 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
AsH3 Arsine rHAs 1.511 1.916 0.405
ONNO NO dimer rNN 2.236 1.834 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
C4H6O2 2,3-Butanedione rCH 1.114 1.493 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
Ar2 Argon dimer rArAr 3.758 4.118 0.360
C4H8S Thiophene, tetrahydro- rCS 1.835 2.160 0.325
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.393 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
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 1.514 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.484 0.281
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 2.281 0.241
B2 Boron diatomic rBB 1.590 1.353 -0.237
B2F4 Diboron tetrafluoride rBB 1.720 1.501 -0.219
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.574 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.044 -0.202
GaAs Gallium arsenide rGaAs 2.530 2.341 -0.189
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.188
SiP Silicon monophosphide rSiP 2.078 1.894 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
C4H4N2O2 Uracil rHN 0.836 1.007 0.171
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
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 1.433 -0.157
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
C4H4N2O2 Uracil rHC 0.931 1.079 0.148
CH3CH2O Ethoxy radical rCC 1.521 1.376 -0.145
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
C4H4N2O2 Uracil rHN 0.877 1.010 0.133
ClOOCl Dichlorine dioxide rOCl 1.704 1.573 -0.131
HOCO+ Hydrocarboxyl cation rCO 1.209 1.336 0.128
C4H4N2O2 Uracil rHC 0.957 1.082 0.125
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
PF3 Phosphorus trifluoride rFP 1.561 1.678 0.117
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
C3H3NO Oxazole rCN 1.395 1.286 -0.110
Ne2 Neon dimer rNeNe 3.100 2.993 -0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
NO3 Nitrogen trioxide rNO 1.238 1.344 0.107
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
NO3 Nitrogen trioxide rNO 1.238 1.342 0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
B2 Boron diatomic rBB 1.590 1.492 -0.098
K2 Potassium dimer rKK 3.905 4.003 0.098
NF3 Nitrogen trifluoride rNF 1.365 1.461 0.096
BH3NH3 borane ammonia rBN 1.645 1.550 -0.096
BC boron monocarbide rBC 1.491 1.398 -0.093
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
SiC silicon monocarbide rCSi 1.722 1.635 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
FNO Nitrosyl fluoride rNF 1.512 1.426 -0.086
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
Al2 Aluminum diatomic rAlAl 2.701 2.622 -0.079
SiC silicon monocarbide rCSi 1.722 1.642 -0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
C3H4O Cyclopropanone rCO 1.191 1.269 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.418 -0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
LiK Lithium Potassium rLiK 3.270 3.338 0.068
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
ClOOCl Dichlorine dioxide rOO 1.426 1.361 -0.065
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
HOCO+ Hydrocarboxyl cation rCO 1.140 1.202 0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
HNO2 Nitrous acid rNO 1.442 1.381 -0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
LiCl- lithium chloride anion rLiCl 2.180 2.121 -0.059
H2O2 Hydrogen peroxide rOO 1.475 1.418 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
N2O3 Dinitrogen trioxide rNN 1.864 1.809 -0.055
Na2 Sodium diatomic rNaNa 3.079 3.133 0.054
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
NaLi lithium sodium rLiNa 2.889 2.943 0.054
CH2O2 Dioxirane rOO 1.516 1.462 -0.053
C4H10O Ethoxy ethane rCO 1.411 1.464 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
NaK Sodium Potassium rNaK 3.589 3.536 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
ZnS Zinc sulfide rSZn 2.046 2.098 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
191 molecules.