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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 B1B95/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.214 4.786
C12H8 biphenylene rCC 1.370 2.885 1.515
Ne2 Neon dimer rNeNe 3.100 4.340 1.240
C12H8 biphenylene rCC 1.372 2.443 1.071
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.352 0.922
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
Al2 Aluminum diatomic rAlAl 2.701 3.034 0.333
ONNO NO dimer rNN 2.236 1.928 -0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
B2 Boron diatomic rBB 1.590 1.374 -0.216
Mg2 Magnesium diatomic rMgMg 3.891 3.682 -0.209
Mg2 Magnesium diatomic rMgMg 3.891 3.682 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
C12H8 biphenylene rCC 1.524 1.417 -0.107
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
Be2 Beryllium diatomic rBeBe 2.460 2.545 0.085
CO Carbon monoxide rCO 1.128 1.204 0.076
C2 Carbon diatomic rCC 1.243 1.315 0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.512 -0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
PCl5 Phosphorus pentachloride rPCl 2.214 2.148 -0.066
BC boron monocarbide rBC 1.491 1.426 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
AlCl Aluminum monochloride rAlCl 2.130 2.191 0.061
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
HClO4 perchloric acid rOCl 1.404 1.464 0.060
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
C5H10 2-Pentene, (E)- rCC 1.576 1.518 -0.058
BN boron nitride rBN 1.325 1.268 -0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
SiF2 Silicon difluoride rFSi 1.590 1.646 0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
N2O3 Dinitrogen trioxide rNN 1.864 1.808 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
PF3 Phosphorus trifluoride rPF 1.561 1.616 0.055
SiF silicon monofluoride rSiF 1.604 1.660 0.055
HClO4 perchloric acid rOCl 1.641 1.694 0.053
SiH3F monofluorosilane rSiF 1.595 1.646 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
PF phosphorus monofluoride rPF 1.593 1.644 0.051
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
H2SO4 Sulfuric acid rSO 1.574 1.624 0.050
F3PO Phosphoryl fluoride rPF 1.524 1.574 0.050
58 molecules.