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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*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.292 -107.208
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.480 1.948
H2SO4 Sulfuric acid rOH 0.970 2.883 1.913
C4H8S Thiophene, tetrahydro- rCC 1.532 3.312 1.780
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.516 1.401
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.434 1.317
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.055 1.231
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.802 0.978
H2ONH3 Water Ammonia Dimer rNH 2.983 2.050 -0.933
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.182 0.736
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.183 0.691
Na2Cl2 Disodium dichloride rNaCl 2.584 3.247 0.663
ONNO NO dimer rNN 2.236 1.597 -0.639
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
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
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.475 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
AsH3 Arsine rHAs 1.511 1.917 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
C4H6O2 2,3-Butanedione rCH 1.114 1.493 0.379
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
C4H8S Thiophene, tetrahydro- rCS 1.835 2.167 0.332
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
AlP Aluminum monophosphide rAlP 2.400 2.083 -0.317
C3H3NO Oxazole rCH 1.075 1.391 0.316
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.404 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.525 -0.271
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.526 -0.270
Ar2 Argon dimer rArAr 3.758 4.011 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.639 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.577 -0.200
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
K2 Potassium dimer rKK 3.905 4.091 0.186
Al2 Aluminum diatomic rAlAl 2.701 2.516 -0.185
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
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.083 -0.177
C4H4N2O2 Uracil rHN 0.836 1.011 0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.545 -0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
Cu2 Copper dimer rCuCu 2.220 2.075 -0.145
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H4N2O2 Uracil rHN 0.877 1.015 0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
CH3CH2O Ethoxy radical rCC 1.521 1.387 -0.134
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.132
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.128
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
LiK Lithium Potassium rLiK 3.270 3.387 0.117
CaCl calcium monochloride rClCa 2.437 2.553 0.117
PF3 Phosphorus trifluoride rFP 1.561 1.678 0.117
CaH Calcium monohydride rHCa 2.003 2.118 0.115
NO3 Nitrogen trioxide rNO 1.238 1.351 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
Ne2 Neon dimer rNeNe 3.100 2.988 -0.112
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
C12H8 biphenylene rCC 1.524 1.424 -0.100
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.427 0.099
C3H3NO Oxazole rCN 1.395 1.297 -0.099
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.282 -0.098
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.172 0.093
NO3 Nitrogen trioxide rNO 1.238 1.331 0.093
NaLi lithium sodium rLiNa 2.889 2.981 0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
Si2 Silicon diatomic rSiSi 2.246 2.158 -0.088
CaOH Calcium monohydroxide rOCa 1.976 2.064 0.088
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
CuO Copper Monoxide rCuO 1.724 1.637 -0.087
BC boron monocarbide rBC 1.491 1.407 -0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
S8 Octasulfur rSS 2.059 1.975 -0.084
ClFO3 Perchloryl fluoride rFCl 1.598 1.681 0.083
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
ClNO2 Nitryl chloride rNCl 1.840 1.918 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.678 0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
C2 Carbon diatomic rCC 1.243 1.316 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CuF Copper monofluoride rCuF 1.745 1.672 -0.073
HOCO+ Hydrocarboxyl cation rCO 1.140 1.210 0.070
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.834 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
KCl Potassium Chloride rKCl 2.667 2.731 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
C4H10O Ethoxy ethane rCO 1.411 1.473 0.062
PCl3 Phosphorus trichloride rPCl 2.043 1.982 -0.061
NCl nitrogen monochloride rNCl 1.611 1.672 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.598 0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
FO2 Dioxygen monofluoride rFO 1.649 1.593 -0.056
LiCl- lithium chloride anion rLiCl 2.180 2.125 -0.055
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
C2Cl4 Tetrachloroethylene rCC 1.354 1.408 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.324 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.205 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.455 0.050
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.831 0.050
195 molecules.