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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 TPSSh/6-31G(2df,p)

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 3.478 1.946
H2SO4 Sulfuric acid rOH 0.970 2.845 1.875
C4H8S Thiophene, tetrahydro- rCC 1.532 3.307 1.775
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.516 1.401
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.431 1.314
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.851 1.027
H2ONH3 Water Ammonia Dimer rNH 2.983 2.062 -0.921
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.619 0.795
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.180 0.734
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.181 0.689
Na2Cl2 Disodium dichloride rNaCl 2.584 3.236 0.652
ONNO NO dimer rNN 2.236 1.593 -0.643
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 3.155 0.482
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.474 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
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
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
GaP Gallium monophosphide rPGa 2.450 2.069 -0.381
C4H6O2 2,3-Butanedione rCH 1.114 1.490 0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
C4H8S Thiophene, tetrahydro- rCS 1.835 2.165 0.330
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
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
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
ZnS Zinc sulfide rSZn 2.046 2.341 0.295
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
B2F4 Diboron tetrafluoride rBB 1.720 1.499 -0.221
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
C2H6O2S Dimethyl sulfone rSO 1.431 1.633 0.202
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
Al2 Aluminum diatomic rAlAl 2.701 2.512 -0.189
K2 Potassium dimer rKK 3.905 4.092 0.187
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
GaP Gallium monophosphide rPGa 2.250 2.069 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
SiP Silicon monophosphide rSiP 2.078 1.898 -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 1.007 0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
GaP Gallium monophosphide rPGa 2.240 2.069 -0.171
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
Cu2 Copper dimer rCuCu 2.220 2.061 -0.158
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
Ne2 Neon dimer rNeNe 3.100 2.951 -0.149
C4H4N2O2 Uracil rHC 0.931 1.079 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.745 0.148
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
C4H4N2O2 Uracil rHN 0.877 1.010 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
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.131
HOCO+ Hydrocarboxyl cation rCO 1.209 1.339 0.131
C4H4N2O2 Uracil rHC 0.957 1.084 0.127
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
PF3 Phosphorus trifluoride rFP 1.561 1.673 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.347 0.109
LiK Lithium Potassium rLiK 3.270 3.379 0.109
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
NF3 Nitrogen trifluoride rNF 1.365 1.466 0.102
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.427 0.099
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.281 -0.099
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
AlN Aluminum nitride rNAl 1.786 1.691 -0.095
Si2 Silicon diatomic rSiSi 2.246 2.153 -0.093
CuO Copper Monoxide rCuO 1.724 1.632 -0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
NaLi lithium sodium rLiNa 2.889 2.979 0.090
Na2 Sodium diatomic rNaNa 3.079 3.167 0.088
BC boron monocarbide rBC 1.491 1.404 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
CuF Copper monofluoride rCuF 1.745 1.662 -0.083
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
CuCl Copper monochloride rCuCl 2.051 1.970 -0.082
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
CaH Calcium monohydride rHCa 2.003 2.082 0.079
FNO Nitrosyl fluoride rNF 1.512 1.435 -0.077
NO+ nitric oxide cation rNO 1.066 1.141 0.076
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
He2+ helium dimer cation rHeHe 1.081 1.156 0.075
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.418 -0.075
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
HOCO+ Hydrocarboxyl cation rCO 1.140 1.209 0.069
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
LiCl- lithium chloride anion rLiCl 2.180 2.113 -0.067
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
As4 Arsenic tetramer rAsAs 2.435 2.370 -0.065
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
FO2 Dioxygen monofluoride rFO 1.649 1.587 -0.062
C4H10O Ethoxy ethane rCO 1.411 1.471 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
CaCl calcium monochloride rClCa 2.437 2.494 0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
GaAs Gallium arsenide rGaAs 2.530 2.473 -0.057
ClOOCl Dichlorine dioxide rOO 1.426 1.370 -0.056
CO Carbon monoxide rCO 1.128 1.183 0.055
ZnS Zinc sulfide rSZn 2.046 1.993 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.324 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.206 0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
BN boron nitride rBN 1.325 1.273 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
C2Cl4 Tetrachloroethylene rCC 1.354 1.405 0.051
As2 Arsenic diatomic rAsAs 2.103 2.052 -0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
NCl nitrogen monochloride rNCl 1.611 1.661 0.050
165 molecules.