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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 B3LYP/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H6 1,3-Cyclopentadiene rCC 1.340 3.319 1.979
C5H6 1,3-Cyclopentadiene rCC 1.340 3.319 1.979
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.172 1.826
C3H4 cyclopropene rCH 1.088 2.483 1.395
C3H4 cyclopropene rCH 1.072 2.309 1.237
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.544 1.038
VO Vanadium monoxide rVO 1.589 0.764 -0.825
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
Ar2 Argon dimer rArAr 3.758 4.342 0.584
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
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 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
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 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
C5H6 1,3-Cyclopentadiene rCC 1.460 1.080 -0.380
C5H6 1,3-Cyclopentadiene rCC 1.460 1.080 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
ONNO NO dimer rNN 2.236 1.868 -0.368
Al2 Aluminum diatomic rAlAl 2.701 3.060 0.359
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Ne2 Neon dimer rNeNe 3.100 2.802 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
C5H6 1,3-Cyclopentadiene rCC 1.540 1.343 -0.197
C5H6 1,3-Cyclopentadiene rCC 1.540 1.343 -0.197
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C3H3NO Oxazole rCN 1.395 1.289 -0.107
AlN Aluminum nitride rNAl 1.786 1.680 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
SiP Silicon monophosphide rSiP 2.078 1.988 -0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
BC boron monocarbide rBC 1.491 1.415 -0.077
CO Carbon monoxide rCO 1.128 1.204 0.076
Ne2+ Neon dimer cation rNeNe 1.765 1.840 0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
ClOOCl Dichlorine dioxide rOO 1.426 1.354 -0.071
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.099 0.069
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
He2+ helium dimer cation rHeHe 1.081 1.145 0.064
ClOOCl Dichlorine dioxide rOCl 1.704 1.767 0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.841 0.060
C2 Carbon diatomic rCC 1.243 1.302 0.059
C2 Carbon diatomic rCC 1.243 1.302 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.860 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.055
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
ClS2 Sulfur chloride rSCl 2.071 2.125 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
HNO2 Nitrous acid rNO 1.442 1.391 -0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.107 0.050
C5H10 2-Pentene, (E)- rCC 1.576 1.526 -0.050
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
94 molecules.