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 CID/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.194 4.766
CH3CHNOH Acetaldoxime rOH 0.956 3.054 2.098
Be2 Beryllium diatomic rBeBe 2.460 4.454 1.994
C5H6 Cyclopropylacetylene rCC 1.527 3.106 1.579
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.045 1.537
C12H8 biphenylene rCC 1.370 2.869 1.499
C3H4 cyclopropene rCH 1.088 2.476 1.388
C3H4 cyclopropene rCH 1.072 2.307 1.235
HBO Boron hydride oxide rBO 1.200 2.373 1.173
C5H6 Cyclopropylacetylene rCH 1.055 2.209 1.154
C12H8 biphenylene rCC 1.372 2.428 1.056
C5H8 Cyclopentene rCH 1.085 2.140 1.055
C5H6 Cyclopropylacetylene rCC 1.211 2.222 1.011
CH3CHNOH Acetaldoxime rCH 1.085 2.070 0.985
Mg2 Magnesium diatomic rMgMg 3.891 4.806 0.915
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.342 0.912
CH3CHNOH Acetaldoxime rNO 1.408 2.256 0.848
C5H8 Cyclopentene rCC 1.518 2.350 0.832
HNCO Isocyanic acid rCN 1.214 2.030 0.816
Be2 Beryllium diatomic rBeBe 2.460 1.789 -0.671
Ne2 Neon dimer rNeNe 3.100 2.610 -0.490
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Al2 Aluminum diatomic rAlAl 2.701 2.272 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.092 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
C5H6 Cyclopropylacetylene rCC 1.422 1.818 0.396
C5H6 Cyclopropylacetylene rCC 1.503 1.818 0.315
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
FO2 Dioxygen monofluoride rFO 1.649 1.385 -0.264
Al2 Aluminum diatomic rAlAl 2.701 2.965 0.264
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.086 -0.261
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.092 -0.254
HNCO Isocyanic acid rCO 1.164 0.935 -0.229
N2O3 Dinitrogen trioxide rNN 1.864 1.655 -0.209
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
K2 Potassium dimer rKK 3.905 4.066 0.161
C5H8 Cyclopentene rCC 1.350 1.507 0.157
Cu2 Copper dimer rCuCu 2.220 2.074 -0.146
FO Oxygen monofluoride rFO 1.354 1.499 0.144
CaH Calcium monohydride rHCa 2.003 2.143 0.141
CaH Calcium monohydride rHCa 2.003 2.143 0.141
CaCl calcium monochloride rClCa 2.437 2.568 0.131
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
NO3 Nitrogen trioxide rNO 1.238 1.358 0.120
C12H8 biphenylene rCC 1.524 1.412 -0.112
AlN Aluminum nitride rNAl 1.786 1.685 -0.101
BC boron monocarbide rBC 1.491 1.392 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.070 0.094
KH Potassium hydride rHK 2.243 2.334 0.092
CH3CHNOH Acetaldoxime rCN 1.276 1.366 0.090
CuO Copper Monoxide rCuO 1.724 1.635 -0.089
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
HNO2 Nitrous acid rNO 1.442 1.357 -0.085
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
FNO3 Fluorine nitrate rNO 1.507 1.426 -0.081
Na2 Sodium diatomic rNaNa 3.079 3.158 0.080
KCl Potassium Chloride rKCl 2.667 2.744 0.077
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
LiO lithium oxide rLiO 1.688 1.614 -0.074
CaF Calcuium monofluoride rFCa 1.967 2.039 0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
B2 Boron diatomic rBB 1.590 1.522 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
CuF Copper monofluoride rCuF 1.745 1.677 -0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
S2Cl2 Disulfur dichloride rSS 1.931 1.997 0.066
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.336 -0.064
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.013 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
NaLi lithium sodium rLiNa 2.889 2.950 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.704 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
LiH Lithium Hydride rLiH 1.595 1.650 0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
BO2 Boron dioxide rBO 1.265 1.211 -0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
PS phosphorus sulfide rPS 1.900 1.847 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
AlO Aluminum monoxide rAlO 1.618 1.671 0.053
HCF Fluoromethylene rCH 1.138 1.086 -0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.355 -0.052
C2Cl2 dichloroacetylene rCC 1.246 1.194 -0.052
FO2 Dioxygen monofluoride rOO 1.200 1.252 0.052
KBr Potassium Bromide rKBr 2.821 2.872 0.051
BrO Bromine monoxide rOBr 1.718 1.769 0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
CuH Copper monohydride rHCu 1.463 1.412 -0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.090 -0.050
94 molecules.