return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) 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 B3LYP/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8 1,4-Pentadiene rCH 1.110 5.586 4.476
C5H8 1,4-Pentadiene rCC 1.511 4.751 3.240
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 4.065 2.241
C5H8 1,4-Pentadiene rCC 1.339 3.557 2.218
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.773 1.949
H2ONH3 Water Ammonia Dimer rNH 2.983 1.997 -0.986
VO Vanadium monoxide rVO 1.589 0.759 -0.831
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
Ne2 Neon dimer rNeNe 3.100 2.446 -0.654
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
ONNO NO dimer rNN 2.236 1.854 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.051 0.350
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.523 0.298
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
Ar2 Argon dimer rArAr 3.758 3.947 0.189
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
C4H4N2O2 Uracil rHN 0.836 1.006 0.170
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
C4H4N2O2 Uracil rHC 0.931 1.079 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
C4H4N2O2 Uracil rHN 0.877 1.009 0.132
C4H4N2O2 Uracil rHC 0.957 1.084 0.127
AlN Aluminum nitride rNAl 1.786 1.671 -0.115
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
C3H3NO Oxazole rCN 1.395 1.292 -0.103
C12H8 biphenylene rCC 1.524 1.423 -0.101
CuO Copper Monoxide rCuO 1.724 1.631 -0.093
SiP Silicon monophosphide rSiP 2.078 1.987 -0.090
NaK Sodium Potassium rNaK 3.589 3.500 -0.089
CuF Copper monofluoride rCuF 1.745 1.657 -0.088
LiK Lithium Potassium rLiK 3.270 3.357 0.087
ClOOCl Dichlorine dioxide rOO 1.426 1.339 -0.087
FO2 Dioxygen monofluoride rFO 1.649 1.562 -0.087
CaH Calcium monohydride rHCa 2.003 2.089 0.086
CaH Calcium monohydride rHCa 2.003 2.089 0.086
LiO lithium oxide rLiO 1.688 1.602 -0.086
LiO lithium oxide rLiO 1.688 1.602 -0.086
CuCl Copper monochloride rCuCl 2.051 1.966 -0.085
Si2 Silicon diatomic rSiSi 2.246 2.162 -0.084
CaCl calcium monochloride rClCa 2.437 2.520 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
CO Carbon monoxide rCO 1.128 1.208 0.080
C12H8 biphenylene rCC 1.432 1.506 0.074
BC boron monocarbide rBC 1.491 1.420 -0.072
ClOOCl Dichlorine dioxide rOCl 1.704 1.776 0.071
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.100 0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
He2+ helium dimer cation rHeHe 1.081 1.147 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
K2 Potassium dimer rKK 3.905 3.971 0.066
Na2 Sodium diatomic rNaNa 3.079 3.014 -0.065
ClNO2 Nitryl chloride rNCl 1.840 1.903 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.837 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.821 0.056
Mg2 Magnesium diatomic rMgMg 3.891 3.836 -0.055
Mg2 Magnesium diatomic rMgMg 3.891 3.836 -0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.855 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
CHF2Cl difluorochloromethane rCCl 1.747 1.798 0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
106 molecules.