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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.302 -107.198
H2SO4 Sulfuric acid rOH 0.970 2.915 1.945
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.470 1.938
C4H8S Thiophene, tetrahydro- rCC 1.532 3.298 1.766
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.509 1.394
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.458 1.341
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 2.027 -0.956
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.177 0.731
C4H8S Thiophene, tetrahydro- rCH 1.117 1.842 0.725
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.175 0.683
Na2Cl2 Disodium dichloride rNaCl 2.584 3.264 0.680
ONNO NO dimer rNN 2.236 1.634 -0.602
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
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
ONNO NO dimer rNN 2.236 1.748 -0.488
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH2SH ethanethiol rCH 1.089 1.536 0.447
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.536 0.444
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.484 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.537 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
ONNO NO dimer rNN 2.236 1.868 -0.368
C4H6O2 2,3-Butanedione rCH 1.114 1.482 0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
C3H3NO Oxazole rCH 1.075 1.414 0.339
C4H8S Thiophene, tetrahydro- rCS 1.835 2.173 0.338
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.420 0.333
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.671 0.307
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.523 0.298
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
CH3CH2SH ethanethiol rCS 1.820 1.536 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
B2 Boron diatomic rBB 1.590 1.367 -0.223
B2F4 Diboron tetrafluoride rBB 1.720 1.502 -0.218
Si2 Silicon diatomic rSiSi 2.246 2.040 -0.206
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
CaCl calcium monochloride rClCa 2.437 2.623 0.186
SiP Silicon monophosphide rSiP 2.078 1.895 -0.182
NO3 Nitrogen trioxide rNO 1.238 1.419 0.182
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
NO3 Nitrogen trioxide rNO 1.238 1.418 0.181
C4H4N2O2 Uracil rHN 0.836 1.012 0.176
CaH Calcium monohydride rHCa 2.003 2.173 0.171
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.634 -0.170
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
Cu2 Copper dimer rCuCu 2.220 2.061 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.149
K2 Potassium dimer rKK 3.905 4.053 0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
C4H4N2O2 Uracil rHC 0.931 1.076 0.145
HOCO+ Hydrocarboxyl cation rCO 1.209 1.354 0.145
B2 Boron diatomic rBB 1.590 1.445 -0.145
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
BH3NH3 borane ammonia rHB 1.206 1.067 -0.139
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
ZnS Zinc sulfide rSZn 2.046 2.185 0.138
CuF Copper monofluoride rCuF 1.745 1.607 -0.138
C4H4N2O2 Uracil rHN 0.877 1.014 0.137
ClOOCl Dichlorine dioxide rOCl 1.704 1.571 -0.134
CuO Copper Monoxide rCuO 1.724 1.596 -0.128
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
C4H4N2O2 Uracil rHC 0.957 1.081 0.124
B2F4 Diboron tetrafluoride rBF 1.317 1.441 0.124
ZnS Zinc sulfide rSZn 2.046 1.929 -0.117
Na2 Sodium diatomic rNaNa 3.079 3.195 0.116
NF3 Nitrogen trifluoride rNF 1.365 1.480 0.115
Si2 Silicon diatomic rSiSi 2.246 2.132 -0.114
NaLi lithium sodium rLiNa 2.889 3.002 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
C2F4 Tetrafluoroethylene rCF 1.319 1.427 0.108
CH3CH2O Ethoxy radical rCC 1.521 1.417 -0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.431 0.103
LiK Lithium Potassium rLiK 3.270 3.371 0.101
Al2 Aluminum diatomic rAlAl 2.701 2.600 -0.101
CuCl Copper monochloride rCuCl 2.051 1.954 -0.098
C12H8 biphenylene rCC 1.524 1.429 -0.095
C12H8 biphenylene rCC 1.432 1.527 0.095
Ne2 Neon dimer rNeNe 3.100 3.006 -0.094
O2+ diatomic oxygen cation rOO 1.116 1.210 0.093
BH3NH3 borane ammonia rBN 1.645 1.553 -0.092
C3H3NO Oxazole rCN 1.395 1.303 -0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
KCl Potassium Chloride rKCl 2.667 2.758 0.091
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
S8 Octasulfur rSS 2.059 1.971 -0.088
NCl nitrogen monochloride rNCl 1.611 1.697 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
SiC silicon monocarbide rCSi 1.722 1.636 -0.085
C3H4O Cyclopropanone rCO 1.191 1.276 0.085
KH Potassium hydride rHK 2.243 2.327 0.085
O2 Oxygen diatomic rOO 1.208 1.289 0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
BC boron monocarbide rBC 1.491 1.411 -0.080
O2 Oxygen diatomic rOO 1.208 1.287 0.080
HOCO+ Hydrocarboxyl cation rCO 1.140 1.218 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.416 -0.077
C2 Carbon diatomic rCC 1.243 1.319 0.077
NO+ nitric oxide cation rNO 1.066 1.141 0.076
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
C4H10O Ethoxy ethane rCO 1.411 1.484 0.073
NaOH sodium hydroxide rNaO 1.950 1.878 -0.072
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
NaF sodium fluoride rNaF 1.926 1.855 -0.071
CO Carbon monoxide rCO 1.128 1.199 0.071
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
OH- hydroxide anion rOH 0.964 1.032 0.068
NO- nitric oxide anion rNO 1.258 1.326 0.068
LiCl lithium chloride rLiCl 2.021 2.088 0.067
NO- nitric oxide anion rNO 1.258 1.325 0.067
CH3OCl methyl hypochlorite rCO 1.389 1.456 0.067
LiS Lithium monosulfide rLiS 2.150 2.215 0.066
ClF3 Chlorine trifluoride rFCl 1.597 1.660 0.064
ClF3 Chlorine trifluoride rFCl 1.597 1.660 0.064
FO2 Dioxygen monofluoride rOO 1.200 1.263 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
F2+ flourine diatomic cation rFF 1.322 1.384 0.062
CuH Copper monohydride rHCu 1.463 1.402 -0.061
BrO Bromine monoxide rOBr 1.718 1.778 0.060
ClFO3 Perchloryl fluoride rFCl 1.598 1.657 0.059
NCl nitrogen monochloride rNCl 1.611 1.669 0.059
HO2 Hydroperoxy radical rOO 1.331 1.389 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
CH3CHNOH Acetaldoxime rNO 1.408 1.466 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
HN3 hydrogen azide rNH 0.975 1.030 0.055
SeO Selenium monoxide rSeO 1.639 1.694 0.055
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.658 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.033 -0.055
SeO Selenium monoxide rSeO 1.639 1.694 0.054
FO Oxygen monofluoride rFO 1.354 1.408 0.054
LiH Lithium Hydride rLiH 1.595 1.649 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.527 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
CH2NOH formaldoxime rN-O 1.408 1.460 0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
MgF2 Magnesium fluoride rFMg 1.770 1.718 -0.052
C3H8O2 1,3-Propanediol rCO 1.410 1.461 0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.879 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
C3H6O3 1,3,5-Trioxane rCO 1.421 1.471 0.050
BrF3 Bromine trifluoride rFBr 1.721 1.771 0.050
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
222 molecules.