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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 B3PW91/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8 1,4-Pentadiene rCH 1.110 5.576 4.466
C5H8 1,4-Pentadiene rCC 1.511 4.743 3.232
C5H8 1,4-Pentadiene rCC 1.339 3.549 2.210
Ar2 Argon dimer rArAr 3.758 4.916 1.158
VO Vanadium monoxide rVO 1.589 0.756 -0.834
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
Ne2 Neon dimer rNeNe 3.100 2.563 -0.537
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.031 0.330
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.385 0.310
Mg2 Magnesium diatomic rMgMg 3.891 3.583 -0.307
Mg2 Magnesium diatomic rMgMg 3.891 3.583 -0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2 Aluminum diatomic rAlAl 2.701 2.481 -0.220
Al2 Aluminum diatomic rAlAl 2.701 2.481 -0.220
Cu2 Copper dimer rCuCu 2.220 2.014 -0.205
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
LiK Lithium Potassium rLiK 3.270 3.390 0.120
AlN Aluminum nitride rNAl 1.786 1.667 -0.119
K2 Potassium dimer rKK 3.905 4.023 0.118
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.420 -0.104
FO2 Dioxygen monofluoride rFO 1.649 1.549 -0.100
SiP Silicon monophosphide rSiP 2.078 1.980 -0.097
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
CuCl Copper monochloride rCuCl 2.051 1.959 -0.093
Si2 Silicon diatomic rSiSi 2.246 2.154 -0.092
CuF Copper monofluoride rCuF 1.745 1.658 -0.087
CaH Calcium monohydride rHCa 2.003 2.084 0.081
CaH Calcium monohydride rHCa 2.003 2.084 0.081
LiO lithium oxide rLiO 1.688 1.608 -0.080
LiO lithium oxide rLiO 1.688 1.608 -0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
CO Carbon monoxide rCO 1.128 1.204 0.076
CaCl calcium monochloride rClCa 2.437 2.510 0.074
BC boron monocarbide rBC 1.491 1.420 -0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.111 -0.069
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
As4 Arsenic tetramer rAsAs 2.435 2.372 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
He2+ helium dimer cation rHeHe 1.081 1.141 0.060
GaAs Gallium arsenide rGaAs 2.530 2.470 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
BrNO Nitrosyl bromide rNBr 2.140 2.083 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
GaAs Gallium arsenide rGaAs 2.530 2.475 -0.055
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
94 molecules.