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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 B2PLYP/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.320 -107.180
HClO4 perchloric acid rHO 0.980 3.207 2.227
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.471 1.939
C4H8S Thiophene, tetrahydro- rCC 1.532 3.303 1.771
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.510 1.395
C3H8O2 Propylene glycol rCO 1.420 2.737 1.317
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.426 1.309
C3H8O2 Propylene glycol rCC 1.540 2.656 1.116
H2ONH3 Water Ammonia Dimer rNH 2.983 1.959 -1.024
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.177 0.685
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
C3H8O2 Propylene glycol rOH 1.000 1.519 0.519
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
Ar2 Argon dimer rArAr 3.758 4.150 0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
GaP Gallium monophosphide rPGa 2.450 2.090 -0.360
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
ONNO NO dimer rNN 2.236 1.910 -0.326
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C3H3NO Oxazole rCH 1.075 1.391 0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
Mg2 Magnesium diatomic rMgMg 3.891 4.205 0.315
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
HClO4 perchloric acid rOCl 1.414 1.646 0.232
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
HClO4 perchloric acid rOCl 1.641 1.431 -0.210
B2 Boron diatomic rBB 1.590 1.380 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.908 0.207
Cu2 Copper dimer rCuCu 2.220 2.023 -0.197
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
FO2 Dioxygen monofluoride rFO 1.649 1.483 -0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
GaP Gallium monophosphide rPGa 2.250 2.090 -0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Si2 Silicon diatomic rSiSi 2.246 2.094 -0.153
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.667 -0.152
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
GaP Gallium monophosphide rPGa 2.240 2.090 -0.150
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
CaCl calcium monochloride rClCa 2.437 2.564 0.127
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
GaP Gallium monophosphide rPGa 2.110 2.235 0.125
AlN Aluminum nitride rNAl 1.786 1.665 -0.121
CaH Calcium monohydride rHCa 2.003 2.123 0.121
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
CuO Copper Monoxide rCuO 1.724 1.606 -0.119
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.626 0.113
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.736 -0.113
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.335 0.112
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
C12H8 biphenylene rCC 1.524 1.423 -0.101
He2+ helium dimer cation rHeHe 1.081 1.181 0.100
C3H3NO Oxazole rCN 1.395 1.296 -0.099
Be2 Beryllium diatomic rBeBe 2.460 2.559 0.099
CaOH Calcium monohydroxide rOCa 1.976 2.069 0.093
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.455 -0.089
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.328 -0.086
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
ClFO3 Perchloryl fluoride rFCl 1.598 1.680 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.395 -0.077
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.575 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
ClNO2 Nitryl chloride rNCl 1.840 1.913 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Si2 Silicon diatomic rSiSi 2.246 2.173 -0.073
C4H5N (E)-2-Butenenitrile rCC 1.432 1.359 -0.073
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.675 0.072
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
CaF Calcium monofluoride rFCa 1.967 2.037 0.070
CHOCHCHCH3 2-Butenal rCO 1.219 1.289 0.070
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
C2 Carbon diatomic rCC 1.243 1.312 0.069
BC boron monocarbide rBC 1.491 1.423 -0.068
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.336 -0.067
C4H5NO 3-Methylisoxazole rNO 1.403 1.336 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NO3 Nitrogen trioxide rNO 1.238 1.304 0.066
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.362 -0.065
KCl Potassium Chloride rKCl 2.667 2.731 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
C4H5NO 3-Methylisoxazole rCC 1.427 1.363 -0.064
PCl3 Phosphorus trichloride rPCl 2.043 1.980 -0.063
SOCl2 thionyl chloride rSCl 2.076 2.137 0.061
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
SiC silicon monocarbide rCSi 1.722 1.662 -0.060
C6H5F Fluorobenzene rCF 1.354 1.294 -0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.058
ClS2 Sulfur chloride rSCl 2.071 2.129 0.058
C4H6 1-Methylcyclopropene rCC 1.515 1.572 0.057
BrF5 bromine pentafluoride rFBr 1.689 1.745 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.591 0.052
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.039 -0.052
C4H6 1-Methylcyclopropene rCH 1.070 1.019 -0.051
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
KH Potassium hydride rHK 2.243 2.293 0.050
H2SO4 Sulfuric acid rSO 1.574 1.624 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
174 molecules.