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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 PBE1PBE/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.762 -0.827
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
Mg2 Magnesium diatomic rMgMg 3.891 3.347 -0.543
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
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 1.532 0.443
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.444 0.357
C3H3NO Oxazole rCH 1.075 1.414 0.339
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
IBr Iodine monobromide rBrI 2.469 2.649 0.180
ICl Iodine monochloride rClI 2.321 2.498 0.177
CaH Calcium monohydride rHCa 2.003 2.171 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.152
SO2 Sulfur dioxide rSO 1.432 1.571 0.139
K2 Potassium dimer rKK 3.905 4.040 0.135
C5H8O Cyclopentanone rCH 1.095 1.225 0.130
Be2 Beryllium diatomic rBeBe 2.460 2.582 0.122
Ar2 Argon dimer rArAr 3.758 3.644 -0.114
NaF sodium fluoride rNaF 1.926 1.823 -0.103
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.432 1.524 0.092
C3H3NO Oxazole rCN 1.395 1.305 -0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.544 0.087
O2 Oxygen diatomic rOO 1.208 1.294 0.086
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
O2 Oxygen diatomic rOO 1.208 1.289 0.082
HO2 Hydroperoxy radical rOO 1.331 1.411 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
IF Iodine monofluoride rFI 1.910 1.982 0.072
O2+ diatomic oxygen cation rOO 1.116 1.185 0.068
FO Oxygen monofluoride rFO 1.354 1.420 0.066
B2 Boron diatomic rBB 1.590 1.655 0.065
BrO Bromine monoxide rOBr 1.718 1.780 0.062
H2O3 Hydrogen trioxide rOO 1.428 1.489 0.061
MgF2 Magnesium fluoride rFMg 1.770 1.710 -0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
CH2NOH formaldoxime rN-O 1.408 1.463 0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
LiCl lithium chloride rLiCl 2.021 2.074 0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
LiS Lithium monosulfide rLiS 2.150 2.202 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.052
GaH Gallium monohydride rHGa 1.663 1.713 0.050
65 molecules.