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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 B2PLYP=FULLultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H8 1,3-Cyclohexadiene rCC 1.521 3.396 1.875
CH2CHCH2CH3 1-Butene rCH 1.095 2.781 1.686
C6H8 1,3-Cyclohexadiene rCH 1.090 2.463 1.373
CH2CHCH2CH3 1-Butene rCC 1.493 2.851 1.358
C6H8 1,3-Cyclohexadiene rCH 1.100 2.243 1.143
C6H6 Fulvene rCH 1.130 2.269 1.139
C6H6 Fulvene rCH 1.080 2.125 1.045
H2ONH3 Water Ammonia Dimer rNH 2.983 1.958 -1.025
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.361 0.931
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.165 0.753
C6H8 1,3-Cyclohexadiene rCC 1.466 2.205 0.739
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.072 0.660
C6H8 1,3-Cyclohexadiene rCC 1.536 1.087 -0.449
CH2CHCH2CH3 1-Butene rCC 1.536 1.090 -0.446
ONNO NO dimer rNN 2.236 1.909 -0.327
CH3OC2H5 Ethane, methoxy- rCH 1.097 1.415 0.318
C6H8 1,3-Cyclohexadiene rCC 1.349 1.086 -0.263
CH2CHCH2CH3 1-Butene rCC 1.342 1.093 -0.249
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.409 -0.131
C6H6 Fulvene rCC 1.476 1.346 -0.130
C6H6 Fulvene rCC 1.349 1.472 0.123
C6H6 Fulvene rCC 1.355 1.470 0.115
C6H6 Fulvene rCC 1.470 1.355 -0.115
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
ClS2 Sulfur chloride rSCl 2.071 2.130 0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
PCl5 Phosphorus pentachloride rPCl 2.214 2.159 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
MgOH magnesium hydroxide rMgO 1.767 1.819 0.052
37 molecules.