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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.308 -107.192
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.470 1.938
H2SO4 Sulfuric acid rOH 0.970 2.861 1.891
C4H8S Thiophene, tetrahydro- rCC 1.532 3.301 1.769
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.507 1.392
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.423 1.306
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.894 1.070
H2ONH3 Water Ammonia Dimer rNH 2.983 2.048 -0.935
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.684 0.860
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.178 0.732
C4H8S Thiophene, tetrahydro- rCH 1.117 1.837 0.720
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.178 0.686
Na2Cl2 Disodium dichloride rNaCl 2.584 3.249 0.665
ONNO NO dimer rNN 2.236 1.575 -0.661
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
ONNO NO dimer rNN 2.236 1.700 -0.536
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
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 1.093 -0.447
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
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 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
ONNO NO dimer rNN 2.236 1.827 -0.409
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
C4H6O2 2,3-Butanedione rCH 1.114 1.494 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
C3H3NO Oxazole rCH 1.075 1.387 0.312
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.393 0.306
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
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 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Ar2 Argon dimer rArAr 3.758 4.050 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.488 0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
B2 Boron diatomic rBB 1.590 1.362 -0.228
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
B2F4 Diboron tetrafluoride rBB 1.720 1.501 -0.219
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 2.047 -0.199
ZnS Zinc sulfide rSZn 2.046 2.243 0.196
Al2 Aluminum diatomic rAlAl 2.701 2.516 -0.186
SiP Silicon monophosphide rSiP 2.078 1.897 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
C4H4N2O2 Uracil rHN 0.836 1.009 0.173
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 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
B2 Boron diatomic rBB 1.590 1.439 -0.151
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.069 -0.137
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.136
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.136
C4H4N2O2 Uracil rHN 0.877 1.012 0.135
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
Cu2 Copper dimer rCuCu 2.220 2.088 -0.132
ClOOCl Dichlorine dioxide rOCl 1.704 1.575 -0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
C4H4N2O2 Uracil rHC 0.957 1.084 0.127
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
CaCl calcium monochloride rClCa 2.437 2.552 0.116
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
Ne2 Neon dimer rNeNe 3.100 2.990 -0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.109
NO3 Nitrogen trioxide rNO 1.238 1.345 0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C3H3NO Oxazole rCN 1.395 1.289 -0.106
NO3 Nitrogen trioxide rNO 1.238 1.342 0.105
C12H8 biphenylene rCC 1.524 1.420 -0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.104
K2 Potassium dimer rKK 3.905 4.006 0.101
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
BH3NH3 borane ammonia rBN 1.645 1.548 -0.097
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
B2 Boron diatomic rBB 1.590 1.499 -0.091
BC boron monocarbide rBC 1.491 1.403 -0.088
AlN Aluminum nitride rNAl 1.786 1.698 -0.088
FNO Nitrosyl fluoride rNF 1.512 1.425 -0.087
CaOH Calcium monohydroxide rOCa 1.976 2.062 0.086
S8 Octasulfur rSS 2.059 1.973 -0.086
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.419 0.081
Al2 Aluminum diatomic rAlAl 2.701 2.621 -0.080
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CuO Copper Monoxide rCuO 1.724 1.649 -0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
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 3.340 0.070
KCl Potassium Chloride rKCl 2.667 2.737 0.070
CuF Copper monofluoride rCuF 1.745 1.677 -0.068
FO2 Dioxygen monofluoride rFO 1.649 1.583 -0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
HOCO+ Hydrocarboxyl cation rCO 1.140 1.205 0.065
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
ClFO3 Perchloryl fluoride rFCl 1.598 1.663 0.065
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
N2O3 Dinitrogen trioxide rNN 1.864 1.802 -0.062
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
BN boron nitride rBN 1.325 1.266 -0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
CO Carbon monoxide rCO 1.128 1.185 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
NaLi lithium sodium rLiNa 2.889 2.946 0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
LiCl lithium chloride rLiCl 2.021 2.075 0.054
H2O2 Hydrogen peroxide rOO 1.475 1.421 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C4H10O Ethoxy ethane rCO 1.411 1.465 0.054
Na2 Sodium diatomic rNaNa 3.079 3.132 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
NaK Sodium Potassium rNaK 3.589 3.536 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.205 0.051
NCl nitrogen monochloride rNCl 1.611 1.662 0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
C4H6 Methylenecyclopropane rCC 1.542 1.492 -0.050
194 molecules.