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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 B3PW91/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 5.923 2.165
Ne2 Neon dimer rNeNe 3.100 4.030 0.930
VO Vanadium monoxide rVO 1.589 0.761 -0.828
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.551 0.437
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Al2 Aluminum diatomic rAlAl 2.701 3.032 0.331
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.388 0.312
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.213
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.213
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
LiK Lithium Potassium rLiK 3.270 3.406 0.136
CaCl calcium monochloride rClCa 2.437 2.567 0.130
CaOH Calcium monohydroxide rOCa 1.976 2.099 0.123
K2 Potassium dimer rKK 3.905 4.023 0.118
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.116 0.113
CaH Calcium monohydride rHCa 2.003 2.116 0.113
CaF Calcium monofluoride rFCa 1.967 2.080 0.113
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
C3H3NO Oxazole rCN 1.395 1.293 -0.103
SiP Silicon monophosphide rSiP 2.078 1.986 -0.091
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
CO Carbon monoxide rCO 1.128 1.208 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
KF Potassium Fluoride rKF 2.171 2.247 0.076
KCl Potassium Chloride rKCl 2.667 2.740 0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.838 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
BC boron monocarbide rBC 1.491 1.423 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
LiO lithium oxide rLiO 1.688 1.623 -0.065
LiO lithium oxide rLiO 1.688 1.623 -0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
He2+ helium dimer cation rHeHe 1.081 1.141 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
KBr Potassium Bromide rKBr 2.821 2.877 0.056
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
HClO4 perchloric acid rOCl 1.404 1.457 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
96 molecules.