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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.304 -107.196
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.471 1.939
H2SO4 Sulfuric acid rOH 0.970 2.867 1.897
C4H8S Thiophene, tetrahydro- rCC 1.532 3.299 1.767
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.509 1.394
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
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 2.050 -0.933
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.684 0.860
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 2.178 0.732
C4H8S Thiophene, tetrahydro- rCH 1.117 1.836 0.719
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.178 0.686
Na2Cl2 Disodium dichloride rNaCl 2.584 3.254 0.670
ONNO NO dimer rNN 2.236 1.573 -0.664
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
ONNO NO dimer rNN 2.236 1.701 -0.535
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
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 1.092 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.557 0.443
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
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 1.470 0.422
ONNO NO dimer rNN 2.236 1.817 -0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
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 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
C4H6O2 2,3-Butanedione rCH 1.114 1.497 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
GaP Gallium monophosphide rPGa 2.450 2.101 -0.349
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.396 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.486 0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
Ar2 Argon dimer rArAr 3.758 3.994 0.236
ZnS Zinc sulfide rSZn 2.046 2.273 0.227
B2 Boron diatomic rBB 1.590 1.364 -0.226
B2F4 Diboron tetrafluoride rBB 1.720 1.505 -0.215
C2H6O2S Dimethyl sulfone rSO 1.431 1.635 0.204
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.047 -0.199
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
Al2 Aluminum diatomic rAlAl 2.701 2.515 -0.186
SiP Silicon monophosphide rSiP 2.078 1.897 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
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
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
B2 Boron diatomic rBB 1.590 1.440 -0.150
C4H4N2O2 Uracil rHC 0.931 1.080 0.149
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.250 2.101 -0.149
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
CH3CH2O Ethoxy radical rCC 1.521 1.379 -0.142
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
GaP Gallium monophosphide rPGa 2.240 2.101 -0.139
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.012 0.135
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.130
CaCl calcium monochloride rClCa 2.437 2.566 0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
C4H4N2O2 Uracil rHC 0.957 1.083 0.126
B2F4 Diboron tetrafluoride rBF 1.317 1.441 0.124
PF3 Phosphorus trifluoride rFP 1.561 1.680 0.119
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
CaH Calcium monohydride rHCa 2.003 2.109 0.106
NO3 Nitrogen trioxide rNO 1.238 1.343 0.105
C3H3NO Oxazole rCN 1.395 1.290 -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 4.007 0.101
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.098
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
B2 Boron diatomic rBB 1.590 1.499 -0.091
BC boron monocarbide rBC 1.491 1.403 -0.088
KCl Potassium Chloride rKCl 2.667 2.754 0.087
Ne2 Neon dimer rNeNe 3.100 3.013 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
SiC silicon monocarbide rCSi 1.722 1.639 -0.083
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
AlN Aluminum nitride rNAl 1.786 1.706 -0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
FNO Nitrosyl fluoride rNF 1.512 1.432 -0.080
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
Al2 Aluminum diatomic rAlAl 2.701 2.623 -0.078
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
KF Potassium Fluoride rKF 2.171 2.248 0.077
NO+ nitric oxide cation rNO 1.066 1.141 0.076
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.421 -0.072
LiK Lithium Potassium rLiK 3.270 3.340 0.070
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.673 0.070
KBr Potassium Bromide rKBr 2.821 2.889 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
C2 Carbon diatomic rCC 1.243 1.309 0.066
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
HOCO+ Hydrocarboxyl cation rCO 1.140 1.205 0.065
ScF Scandium monofluoride rFSc 1.788 1.851 0.063
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
HNO2 Nitrous acid rNO 1.442 1.381 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.598 0.059
BN boron nitride rBN 1.325 1.266 -0.059
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 1.344 -0.056
N2O3 Dinitrogen trioxide rNN 1.864 1.808 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
CO Carbon monoxide rCO 1.128 1.183 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
LiCl lithium chloride rLiCl 2.021 2.074 0.053
Na2 Sodium diatomic rNaNa 3.079 3.132 0.053
NaK Sodium Potassium rNaK 3.589 3.536 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
LiS Lithium monosulfide rLiS 2.150 2.202 0.052
FO2 Dioxygen monofluoride rFO 1.649 1.597 -0.052
LiCl- lithium chloride anion rLiCl 2.180 2.128 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.041 -0.050
PF+ phosphorus monofluoride cation rFP 1.500 1.550 0.050
199 molecules.