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IV.D.7. (XVIII.A.2.)

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
C12H8 biphenylene rCC 1.428 6.223 4.795
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
C12H8 biphenylene rCC 1.370 2.879 1.509
C3H4 cyclopropene rCH 1.088 2.483 1.395
C3H4 cyclopropene rCH 1.072 2.309 1.237
C12H8 biphenylene rCC 1.372 2.440 1.068
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.544 1.038
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.363 0.933
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
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
C5H6 1,3-Cyclopentadiene rCC 1.460 1.080 -0.380
C5H6 1,3-Cyclopentadiene rCC 1.460 1.080 -0.380
ONNO NO dimer rNN 2.236 1.868 -0.368
Al2 Aluminum diatomic rAlAl 2.701 3.060 0.359
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
Ne2 Neon dimer rNeNe 3.100 2.802 -0.298
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
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
AlN Aluminum nitride rNAl 1.786 1.680 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
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
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.860 0.057
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
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
55 molecules.