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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 CCD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.278 4.850
Be2 Beryllium diatomic rBeBe 2.460 4.944 2.484
C12H8 biphenylene rCC 1.370 2.912 1.542
Mg2 Magnesium diatomic rMgMg 3.891 5.380 1.490
Mg2 Magnesium diatomic rMgMg 3.891 5.380 1.489
HBO Boron hydride oxide rBO 1.200 2.387 1.187
C12H8 biphenylene rCC 1.372 2.465 1.093
H2ONH3 Water Ammonia Dimer rNH 2.983 2.032 -0.951
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
Ne2 Neon dimer rNeNe 3.100 2.756 -0.344
Al2 Aluminum diatomic rAlAl 2.701 3.033 0.331
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
Al2 Aluminum diatomic rAlAl 2.701 2.529 -0.173
B2 Boron diatomic rBB 1.590 1.418 -0.172
NO3 Nitrogen trioxide rNO 1.238 1.377 0.139
Si2 Silicon diatomic rSiSi 2.246 2.108 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
Na2 Sodium diatomic rNaNa 3.079 3.201 0.122
N2O3 Dinitrogen trioxide rNN 1.864 1.756 -0.108
C12H8 biphenylene rCC 1.524 1.433 -0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
BC boron monocarbide rBC 1.491 1.403 -0.088
C2 Carbon diatomic rCC 1.243 1.328 0.085
NaLi lithium sodium rLiNa 2.889 2.967 0.078
FO2 Dioxygen monofluoride rFO 1.649 1.573 -0.076
AlN Aluminum nitride rNAl 1.786 1.711 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
AlN Aluminum nitride rNAl 1.786 1.855 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
SO2F2 Sulfuryl fluoride rFS 1.530 1.592 0.062
NCl nitrogen monochloride rNCl 1.611 1.672 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.061
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
LiBr Lithium Bromide rLiBr 2.170 2.230 0.059
BrO Bromine monoxide rOBr 1.718 1.776 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.058
BrF5 bromine pentafluoride rFBr 1.689 1.746 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
PF+ phosphorus monofluoride cation rFP 1.500 1.556 0.056
Si2 Silicon diatomic rSiSi 2.246 2.190 -0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.055
SiH3F monofluorosilane rSiF 1.595 1.649 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
PF phosphorus monofluoride rPF 1.593 1.647 0.054
SOCl2 thionyl chloride rSCl 2.076 2.129 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
CO Carbon monoxide rCO 1.128 1.181 0.053
PCl phosphorus chloride rPCl 2.018 2.069 0.052
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.089 0.051
S2 Sulfur diatomic rSS 1.889 1.939 0.050
F2SO Thionyl Fluoride rFS 1.585 1.636 0.050
BrCl Bromine monochloride rClBr 2.136 2.186 0.050
64 molecules.