return to home page

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 B3LYPultrafine/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.223 4.795
C6H8 1,3-Cyclohexadiene rCC 1.521 3.383 1.862
CH2CHCH2CH3 1-Butene rCH 1.095 2.783 1.688
C12H8 biphenylene rCC 1.370 2.879 1.509
C6H8 1,3-Cyclohexadiene rCH 1.090 2.447 1.357
CH2CHCH2CH3 1-Butene rCC 1.493 2.850 1.357
C6H8 1,3-Cyclohexadiene rCH 1.100 2.238 1.138
C6H6 Fulvene rCH 1.130 2.263 1.133
C12H8 biphenylene rCC 1.372 2.440 1.068
H2ONH3 Water Ammonia Dimer rNH 2.983 1.943 -1.040
C6H6 Fulvene rCH 1.080 2.115 1.035
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.370 0.940
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.162 0.750
C6H8 1,3-Cyclohexadiene rCC 1.466 2.199 0.733
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.067 0.655
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
C6H8 1,3-Cyclohexadiene rCC 1.536 1.083 -0.453
CH2CHCH2CH3 1-Butene rCC 1.536 1.087 -0.449
CH3OC2H5 Ethane, methoxy- rCH 1.097 1.416 0.319
C6H8 1,3-Cyclohexadiene rCC 1.349 1.083 -0.266
CH2CHCH2CH3 1-Butene rCC 1.342 1.091 -0.251
C6H6 Fulvene rCC 1.476 1.338 -0.138
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.409 -0.131
C6H6 Fulvene rCC 1.470 1.349 -0.121
C6H6 Fulvene rCC 1.349 1.469 0.121
C6H6 Fulvene rCC 1.355 1.468 0.113
C12H8 biphenylene rCC 1.524 1.418 -0.106
Ne2+ Neon dimer cation rNeNe 1.765 1.842 0.077
C12H8 biphenylene rCC 1.432 1.506 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.098 0.068
ClFO3 Perchloryl fluoride rFCl 1.598 1.664 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
BN boron nitride rBN 1.325 1.264 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
ClS2 Sulfur chloride rSCl 2.071 2.125 0.054
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
S2Cl2 Disulfur dichloride rSCl 2.057 2.108 0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
41 molecules.