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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 MP2/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.232 4.804
C12H8 biphenylene rCC 1.370 2.897 1.527
Be2 Beryllium diatomic rBeBe 2.460 3.929 1.469
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
C12H8 biphenylene rCC 1.372 2.453 1.081
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.345 0.915
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
Ne2 Neon dimer rNeNe 3.100 2.593 -0.507
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.535 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
C4H8O2 1,3-Dioxane rCH 1.095 1.409 0.314
FO2 Dioxygen monofluoride rFO 1.649 1.383 -0.266
Al2 Aluminum diatomic rAlAl 2.701 2.966 0.265
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
B2 Boron diatomic rBB 1.590 1.389 -0.201
Cu2 Copper dimer rCuCu 2.220 2.029 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.066 0.161
NO3 Nitrogen trioxide rNO 1.238 1.391 0.153
FO Oxygen monofluoride rFO 1.354 1.506 0.152
FO Oxygen monofluoride rFO 1.354 1.506 0.152
AlN Aluminum nitride rNAl 1.786 1.641 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CuO Copper Monoxide rCuO 1.724 1.610 -0.114
BC boron monocarbide rBC 1.491 1.382 -0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
C12H8 biphenylene rCC 1.524 1.421 -0.103
CuF Copper monofluoride rCuF 1.745 1.646 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
Na2 Sodium diatomic rNaNa 3.079 3.169 0.091
NaLi lithium sodium rLiNa 2.889 2.978 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.684 0.086
CuH Copper monohydride rHCu 1.463 1.379 -0.084
CuH Copper monohydride rHCu 1.463 1.379 -0.084
C2 Carbon diatomic rCC 1.243 1.323 0.080
PS phosphorus sulfide rPS 1.900 1.821 -0.079
CaF Calcuium monofluoride rFCa 1.967 2.044 0.077
SeO Selenium monoxide rSeO 1.639 1.715 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
PCl5 Phosphorus pentachloride rPCl 2.214 2.139 -0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
N2O3 Dinitrogen trioxide rNN 1.864 1.938 0.074
SO Sulfur monoxide rSO 1.481 1.553 0.072
SO Sulfur monoxide rSO 1.481 1.553 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.331 -0.069
AsN Arsenic mononitride rNAs 1.618 1.686 0.067
O2 Oxygen diatomic rOO 1.208 1.275 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
CuCl Copper monochloride rCuCl 2.051 1.985 -0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
NS Mononitrogen monosulfide rNS 1.497 1.436 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
ClNO Nitrosyl chloride rNCl 1.975 2.033 0.058
SO+ sulfur monoxide cation rOS 1.424 1.482 0.058
HCF Fluoromethylene rCH 1.138 1.082 -0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
KH Potassium hydride rHK 2.243 2.296 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
HClO4 perchloric acid rOCl 1.641 1.693 0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
FO2 Dioxygen monofluoride rOO 1.200 1.251 0.051
GaCl3 Gallium trichloride rClGa 2.180 2.130 -0.051
C4N2 2-Butynedinitrile rCN 1.140 1.190 0.050
83 molecules.