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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=FULL/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.225 4.797
C12H8 biphenylene rCC 1.370 2.894 1.524
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
C12H8 biphenylene rCC 1.372 2.450 1.078
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.343 0.913
Be2 Beryllium diatomic rBeBe 2.460 1.787 -0.673
Ne2 Neon dimer rNeNe 3.100 2.589 -0.511
Mg2 Magnesium diatomic rMgMg 3.891 4.390 0.500
Mg2 Magnesium diatomic rMgMg 3.891 4.390 0.500
Be2 Beryllium diatomic rBeBe 2.460 2.013 -0.447
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
FO2 Dioxygen monofluoride rFO 1.649 1.383 -0.266
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.259
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
B2 Boron diatomic rBB 1.590 1.386 -0.204
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
K2 Potassium dimer rKK 3.905 4.066 0.161
FO Oxygen monofluoride rFO 1.354 1.506 0.152
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
AlN Aluminum nitride rNAl 1.786 1.640 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CuO Copper Monoxide rCuO 1.724 1.599 -0.126
BC boron monocarbide rBC 1.491 1.381 -0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CuF Copper monofluoride rCuF 1.745 1.638 -0.107
C12H8 biphenylene rCC 1.524 1.420 -0.104
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
CuH Copper monohydride rHCu 1.463 1.369 -0.094
CuH Copper monohydride rHCu 1.463 1.369 -0.094
ClFO3 Perchloryl fluoride rFCl 1.598 1.680 0.082
PS phosphorus sulfide rPS 1.900 1.820 -0.080
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
CaF Calcuium monofluoride rFCa 1.967 2.044 0.077
LiO lithium oxide rLiO 1.688 1.613 -0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
Na2 Sodium diatomic rNaNa 3.079 3.152 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.936 0.072
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
SO Sulfur monoxide rSO 1.481 1.551 0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.330 -0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
CuCl Copper monochloride rCuCl 2.051 1.983 -0.069
O2 Oxygen diatomic rOO 1.208 1.274 0.066
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
NS Mononitrogen monosulfide rNS 1.497 1.435 -0.063
AsN Arsenic mononitride rNAs 1.618 1.680 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
HCF Fluoromethylene rCH 1.138 1.081 -0.057
ClNO Nitrosyl chloride rNCl 1.975 2.032 0.057
SO+ sulfur monoxide cation rOS 1.424 1.481 0.057
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
KH Potassium hydride rHK 2.243 2.296 0.054
C3H5 Allyl radical rCC 1.428 1.376 -0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.090 -0.050
76 molecules.