return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 SVWN/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
HClO4 perchloric acid rHO 0.980 3.209 2.229
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.454 1.922
C4H8S Thiophene, tetrahydro- rCC 1.532 3.281 1.749
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.484 1.369
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.404 1.287
C3H8O2 Propylene glycol rCO 1.420 2.703 1.283
H2ONH3 Water Ammonia Dimer rNH 2.983 1.768 -1.215
C3H8O2 Propylene glycol rCC 1.540 2.627 1.087
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.170 0.724
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C4H8S Thiophene, tetrahydro- rCH 1.117 1.829 0.712
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.170 0.678
C3H6O 2-Propen-1-ol rOH 0.960 1.481 0.521
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
C3H8O2 Propylene glycol rOH 1.000 1.503 0.503
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.522 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CH2SH ethanethiol rCH 1.089 1.508 0.419
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH3CH2SH ethanethiol rCH 1.089 1.506 0.417
CH3CH2SH ethanethiol rCH 1.092 1.508 0.416
CH3CH2SH ethanethiol rCH 1.092 1.506 0.414
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.456 0.408
ONNO NO dimer rNN 2.236 1.831 -0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.514 0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.481 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.053 -0.347
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
C4H8S Thiophene, tetrahydro- rCS 1.835 2.156 0.321
CH3CH2SH ethanethiol rCS 1.820 1.506 -0.314
CH3CH2SH ethanethiol rCS 1.820 1.508 -0.312
Ar2 Argon dimer rArAr 3.758 3.449 -0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
C3H3NO Oxazole rCH 1.075 1.380 0.305
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.390 0.295
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.488 0.285
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
HClO4 perchloric acid rOCl 1.414 1.641 0.227
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
HClO4 perchloric acid rOCl 1.641 1.430 -0.211
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
B2 Boron diatomic rBB 1.590 1.381 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
NaK Sodium Potassium rNaK 3.589 3.404 -0.185
Si2 Silicon diatomic rSiSi 2.246 2.074 -0.172
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.159
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.664 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
C3H8O2 Propylene glycol rCH 1.095 0.976 -0.119
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.731 -0.118
AlN Aluminum nitride rNAl 1.786 1.670 -0.116
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
CaH Calcium monohydride rHCa 2.003 2.115 0.112
CaH Calcium monohydride rHCa 2.003 2.115 0.112
Na2 Sodium diatomic rNaNa 3.079 2.969 -0.110
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.330 0.107
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.620 0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C3H3NO Oxazole rCN 1.395 1.294 -0.102
CaOH Calcium monohydroxide rOCa 1.976 2.076 0.100
CaCl calcium monochloride rClCa 2.437 2.534 0.097
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.450 -0.094
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.322 -0.092
CaF Calcium monofluoride rFCa 1.967 2.057 0.090
GaCl3 Gallium trichloride rClGa 2.180 2.092 -0.088
ClFO3 Perchloryl fluoride rFCl 1.598 1.686 0.088
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
CO Carbon monoxide rCO 1.128 1.212 0.084
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.389 -0.083
BC boron monocarbide rBC 1.491 1.409 -0.082
H2SO4 Sulfuric acid rSO 1.574 1.656 0.082
C4H5N (E)-2-Butenenitrile rCC 1.432 1.352 -0.080
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
Na2Cl2 Disodium dichloride rNaCl 2.584 2.505 -0.079
TiH Titanium monohydride rHTi 1.785 1.706 -0.079
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
K2 Potassium dimer rKK 3.905 3.830 -0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.678 0.075
CHOCHCHCH3 2-Butenal rCO 1.219 1.294 0.075
CH3O Methoxy radical rCO 1.405 1.330 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
C4H5NO 3-Methylisoxazole rNO 1.403 1.329 -0.074
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.329 -0.074
C3H7SH 1-Propanethiol rCS 1.820 1.747 -0.073
CH3CHNOH Acetaldoxime rCC 1.550 1.478 -0.072
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.566 0.068
C6H5F Fluorobenzene rCF 1.354 1.287 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.197 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.360 -0.067
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
C4H5NO 3-Methylisoxazole rCC 1.427 1.362 -0.065
CHCCH2CH3 1-Butyne rCC 1.457 1.521 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
H2SO4 Sulfuric acid rSO 1.422 1.484 0.062
C12H8 biphenylene rCC 1.432 1.494 0.062
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
C6H12 (E)-3-methylpent-2-ene rCC 1.551 1.493 -0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
HCO Formyl radical rCH 1.080 1.137 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.822 0.057
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.348 -0.057
FO2 Dioxygen monofluoride rFO 1.649 1.592 -0.057
C4H5NO 3-Methylisoxazole rCC 1.514 1.457 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.474 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
HPO HPO rPH 1.433 1.488 0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
GaAs Gallium arsenide rGaAs 2.530 2.477 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
S2Cl2 Disulfur dichloride rSCl 2.057 2.110 0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.592 0.053
ClS2 Sulfur chloride rSCl 2.071 2.124 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.498 -0.052
C4H6 1-Methylcyclopropene rCC 1.515 1.567 0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
GaO Gallium monoxide rOGa 1.743 1.692 -0.051
F2SO Thionyl Fluoride rFS 1.585 1.636 0.051
C6H5OCH3 Anisole rCO 1.399 1.348 -0.051
Cu2 Copper dimer rCuCu 2.220 2.169 -0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
196 molecules.