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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 SVWN/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.204 4.776
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.274 2.764
C5H8 Ethenylcyclopropane rCC 1.475 3.753 2.278
HClO4 perchloric acid rHO 0.980 3.240 2.260
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.452 1.920
C4H8S Thiophene, tetrahydro- rCC 1.532 3.282 1.750
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.687 1.561
C12H8 biphenylene rCC 1.370 2.881 1.511
C5H8O Cyclopentanone rCO 1.215 2.679 1.464
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.481 1.366
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.400 1.283
C3H8O2 Propylene glycol rCO 1.420 2.669 1.249
H2ONH3 Water Ammonia Dimer rNH 2.983 1.767 -1.216
C3H8O2 Propylene glycol rCC 1.540 2.653 1.113
C12H8 biphenylene rCC 1.372 2.442 1.070
C5H8O Cyclopentanone rCC 1.504 2.462 0.958
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.332 0.902
C5H8O Cyclopentanone rCC 1.557 2.435 0.878
Li2 Lithium diatomic rLiLi 2.673 3.545 0.872
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.169 0.723
C4H8S Thiophene, tetrahydro- rCH 1.117 1.829 0.712
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.170 0.678
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
C3H8O2 Propylene glycol rOH 1.000 1.501 0.501
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.456 0.408
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.513 0.400
C4H8S Thiophene, tetrahydro- rCS 1.835 2.155 0.320
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.391 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
HClO4 perchloric acid rOCl 1.414 1.687 0.273
HClO4 perchloric acid rOCl 1.641 1.449 -0.192
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
He2+ helium dimer cation rHeHe 1.081 1.245 0.164
C5H8 Ethenylcyclopropane rCC 1.334 1.487 0.153
CuO Copper Monoxide rCuO 1.724 1.595 -0.129
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.117 0.114
CaH Calcium monohydride rHCa 2.003 2.117 0.114
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
C3H8O2 Propylene glycol rCH 1.095 0.988 -0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
CuCl Copper monochloride rCuCl 2.051 1.946 -0.105
FO2 Dioxygen monofluoride rFO 1.649 1.557 -0.092
CaCl calcium monochloride rClCa 2.437 2.525 0.088
CO Carbon monoxide rCO 1.128 1.215 0.086
Na2Cl2 Disodium dichloride rNaCl 2.584 2.501 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
CH3COCH3 Acetone rCO 1.215 1.295 0.080
CH3O Methoxy radical rCO 1.405 1.328 -0.077
PCl5 Phosphorus pentachloride rPCl 2.214 2.137 -0.077
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.504 -0.076
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.476 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
CaOH Calcium monohydroxide rOCa 1.976 2.044 0.068
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.510 -0.066
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.864 -0.066
ClFO3 Perchloryl fluoride rFCl 1.598 1.661 0.063
C5H8 Ethenylcyclopropane rCC 1.522 1.459 -0.063
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
HCO Formyl radical rCH 1.080 1.141 0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
CuH Copper monohydride rHCu 1.463 1.404 -0.059
NaF sodium fluoride rNaF 1.926 1.868 -0.058
NaOH sodium hydroxide rNaO 1.950 1.893 -0.057
HPO HPO rPH 1.433 1.490 0.057
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
NaBr Sodium Bromide rNaBr 2.502 2.446 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C6H5NH2 aniline rCN 1.431 1.376 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
C5H12O Butane, 1-methoxy- rCO 1.448 1.395 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.498 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
ClNO2 Nitryl chloride rNCl 1.840 1.891 0.051
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
94 molecules.