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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 MP2/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.558 -1.332
Mg2 Magnesium diatomic rMgMg 3.891 2.558 -1.332
VO Vanadium monoxide rVO 1.589 0.723 -0.866
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
Be2 Beryllium diatomic rBeBe 2.460 1.830 -0.630
Ne2 Neon dimer rNeNe 3.100 2.531 -0.569
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
Al2 Aluminum diatomic rAlAl 2.701 2.271 -0.430
Al2 Aluminum diatomic rAlAl 2.701 2.271 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.496 0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.400 0.305
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
CH2PH H2CPH rPH 1.420 1.168 -0.252
Be2 Beryllium diatomic rBeBe 2.460 2.705 0.245
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
B2 Boron diatomic rBB 1.590 1.385 -0.205
Cu2 Copper dimer rCuCu 2.220 2.016 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.076 -0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlN Aluminum nitride rNAl 1.786 1.631 -0.155
NaK Sodium Potassium rNaK 3.589 3.444 -0.145
FO Oxygen monofluoride rFO 1.354 1.499 0.145
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
CuO Copper Monoxide rCuO 1.724 1.589 -0.136
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
BC boron monocarbide rBC 1.491 1.381 -0.110
Li2 Lithium diatomic rLiLi 2.673 2.780 0.107
Li2 Lithium diatomic rLiLi 2.673 2.780 0.107
CuF Copper monofluoride rCuF 1.745 1.639 -0.106
C12H8 biphenylene rCC 1.524 1.421 -0.103
NF3 Nitrogen trifluoride rNF 1.365 1.464 0.099
CuCl Copper monochloride rCuCl 2.051 1.954 -0.098
Ar2 Argon dimer rArAr 3.758 3.854 0.096
C3H3NO Oxazole rCN 1.395 1.299 -0.096
K2 Potassium dimer rKK 3.905 4.001 0.096
CP Carbon monophosphide rCP 1.562 1.657 0.095
Na2 Sodium diatomic rNaNa 3.079 3.172 0.093
CaCl calcium monochloride rClCa 2.437 2.523 0.086
NaLi lithium sodium rLiNa 2.889 2.974 0.085
CaH Calcium monohydride rHCa 2.003 2.086 0.084
CaH Calcium monohydride rHCa 2.003 2.086 0.084
SiP Silicon monophosphide rSiP 2.078 1.995 -0.083
CuH Copper monohydride rHCu 1.463 1.381 -0.082
CuH Copper monohydride rHCu 1.463 1.381 -0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
FNO Nitrosyl fluoride rNF 1.512 1.432 -0.080
Si2 Silicon diatomic rSiSi 2.246 2.169 -0.077
C2 Carbon diatomic rCC 1.243 1.319 0.077
C2 Carbon diatomic rCC 1.243 1.319 0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C12H8 biphenylene rCC 1.432 1.505 0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.973 -0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
LiO lithium oxide rLiO 1.688 1.621 -0.067
LiO lithium oxide rLiO 1.688 1.621 -0.067
ClNO2 Nitryl chloride rNCl 1.840 1.907 0.067
ClNO2 Nitryl chloride rNCl 1.840 1.902 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
GaAs Gallium arsenide rGaAs 2.530 2.476 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
AsN Arsenic mononitride rNAs 1.618 1.669 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
99 molecules.