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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/aug-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 3.458 1.926
H2SO4 Sulfuric acid rOH 0.970 2.848 1.878
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 2.418 1.301
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 2.059 -0.924
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 1.823 0.728
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 1.571 -0.665
Na2Cl2 Disodium dichloride rNaCl 2.584 3.243 0.659
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
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 1.553 0.439
C4H6O2 2,3-Butanedione rCH 1.114 1.549 0.435
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
ONNO NO dimer rNN 2.236 1.814 -0.422
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.467 0.419
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
Ar2 Argon dimer rArAr 3.758 4.119 0.361
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
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.155 0.320
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
C3H3NO Oxazole rCH 1.075 1.385 0.309
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.393 0.306
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 1.393 0.298
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
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
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
C4H8O2 Ethyl acetate rCO 1.203 1.482 0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
B2 Boron diatomic rBB 1.590 1.350 -0.240
B2F4 Diboron tetrafluoride rBB 1.720 1.501 -0.219
ZnS Zinc sulfide rSZn 2.046 2.266 0.219
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
C2H6O2S Dimethyl sulfone rSO 1.431 1.630 0.199
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
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 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
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
B2 Boron diatomic rBB 1.590 1.431 -0.159
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
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
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 2.092 -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
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
C4H4N2O2 Uracil rHC 0.931 1.076 0.145
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
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 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
C4H4N2O2 Uracil rHN 0.877 1.008 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 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 0.107
NO3 Nitrogen trioxide rNO 1.238 1.342 0.104
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
B2 Boron diatomic rBB 1.590 1.490 -0.100
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
BC boron monocarbide rBC 1.491 1.395 -0.096
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
S8 Octasulfur rSS 2.059 1.971 -0.088
SiC silicon monocarbide rCSi 1.722 1.637 -0.085
FNO Nitrosyl fluoride rNF 1.512 1.427 -0.085
AlN Aluminum nitride rNAl 1.786 1.703 -0.084
Ne2 Neon dimer rNeNe 3.100 3.017 -0.083
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
C12H8 biphenylene rCC 1.432 1.505 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Al2 Aluminum diatomic rAlAl 2.701 2.628 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
LiCl- lithium chloride anion rLiCl 2.180 2.111 -0.069
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
ScF Scandium monofluoride rFSc 1.788 1.852 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
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
FO2 Dioxygen monofluoride rFO 1.649 1.589 -0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.342 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
ClFO3 Perchloryl fluoride rFCl 1.598 1.656 0.058
N2O3 Dinitrogen trioxide rNN 1.864 1.806 -0.058
C2 Carbon diatomic rCC 1.243 1.300 0.057
Na2 Sodium diatomic rNaNa 3.079 3.136 0.057
H2O2 Hydrogen peroxide rOO 1.475 1.419 -0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
CH2O2 Dioxirane rOO 1.516 1.462 -0.054
NaLi lithium sodium rLiNa 2.889 2.943 0.054
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C2Cl2 dichloroacetylene rCC 1.246 1.194 -0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C4H10O Ethoxy ethane rCO 1.411 1.462 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
B3N3H6 borazine rHN 1.050 1.000 -0.050
185 molecules.