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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.303 -107.197
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.457 1.925
H2SO4 Sulfuric acid rOH 0.970 2.843 1.873
C4H8S Thiophene, tetrahydro- rCC 1.532 3.290 1.758
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.500 1.385
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
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 2.058 -0.925
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.683 0.859
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
C4H8S Thiophene, tetrahydro- rCH 1.117 1.830 0.713
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
ONNO NO dimer rNN 2.236 1.572 -0.664
Na2Cl2 Disodium dichloride rNaCl 2.584 3.244 0.660
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
ONNO NO dimer rNN 2.236 1.702 -0.534
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
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 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.548 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.466 0.418
ONNO NO dimer rNN 2.236 1.821 -0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
AsH3 Arsine rHAs 1.511 1.916 0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
C4H6O2 2,3-Butanedione rCH 1.114 1.491 0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
Ar2 Argon dimer rArAr 3.758 4.112 0.354
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.155 0.320
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
AlP Aluminum monophosphide rAlP 2.400 2.088 -0.312
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.392 0.305
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
C4H8O2 Ethyl acetate rCO 1.203 1.483 0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
B2 Boron diatomic rBB 1.590 1.351 -0.239
B2F4 Diboron tetrafluoride rBB 1.720 1.500 -0.220
ZnS Zinc sulfide rSZn 2.046 2.265 0.219
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
C2H6O2S Dimethyl sulfone rSO 1.431 1.629 0.198
Si2 Silicon diatomic rSiSi 2.246 2.048 -0.198
SiP Silicon monophosphide rSiP 2.078 1.895 -0.183
Al2 Aluminum diatomic rAlAl 2.701 2.522 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.400 2.221 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
C4H4N2O2 Uracil rHN 0.836 1.004 0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
B2 Boron diatomic rBB 1.590 1.431 -0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.548 -0.154
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
C4H4N2O2 Uracil rHC 0.931 1.076 0.145
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
ClOOCl Dichlorine dioxide rOCl 1.704 1.572 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
C4H4N2O2 Uracil rHN 0.877 1.008 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.725 0.129
ClF3 Chlorine trifluoride rFCl 1.597 1.725 0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.336 0.128
C4H4N2O2 Uracil rHC 0.957 1.080 0.123
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
C3H3NO Oxazole rCN 1.395 1.284 -0.111
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
C12H8 biphenylene rCC 1.524 1.415 -0.109
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
NO3 Nitrogen trioxide rNO 1.238 1.344 0.106
Si2 Silicon diatomic rSiSi 2.246 2.142 -0.104
NO3 Nitrogen trioxide rNO 1.238 1.342 0.104
C5H8O Cyclopentanone rCH 1.095 1.198 0.103
TiCl Titanium Monochloride rClTi 2.265 2.367 0.103
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
B2 Boron diatomic rBB 1.590 1.491 -0.099
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
Ne2 Neon dimer rNeNe 3.100 3.005 -0.095
BC boron monocarbide rBC 1.491 1.396 -0.095
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
S8 Octasulfur rSS 2.059 1.971 -0.088
FNO Nitrosyl fluoride rNF 1.512 1.426 -0.086
SiC silicon monocarbide rCSi 1.722 1.637 -0.085
AlN Aluminum nitride rNAl 1.786 1.702 -0.085
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
C3H4O Cyclopropanone rCO 1.191 1.269 0.078
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.417 -0.075
Al2 Aluminum diatomic rAlAl 2.701 2.626 -0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
PCl3 Phosphorus trichloride rPCl 2.043 1.975 -0.068
BN boron nitride rBN 1.325 1.260 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
BH3NH3 borane ammonia rHN 1.010 0.947 -0.064
HOCO+ Hydrocarboxyl cation rCO 1.140 1.203 0.063
HNO2 Nitrous acid rNO 1.442 1.380 -0.062
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
FO2 Dioxygen monofluoride rFO 1.649 1.588 -0.061
LiCl- lithium chloride anion rLiCl 2.180 2.119 -0.061
ScF Scandium monofluoride rFSc 1.788 1.848 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
N2O3 Dinitrogen trioxide rNN 1.864 1.806 -0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.342 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
C2 Carbon diatomic rCC 1.243 1.300 0.058
Na2 Sodium diatomic rNaNa 3.079 3.136 0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.654 0.056
H2O2 Hydrogen peroxide rOO 1.475 1.419 -0.056
NaLi lithium sodium rLiNa 2.889 2.943 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
CH2O2 Dioxirane rOO 1.516 1.462 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
C2Cl2 dichloroacetylene rCC 1.246 1.195 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
C4H10O Ethoxy ethane rCO 1.411 1.462 0.051
186 molecules.