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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 B3LYP/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.258 4.830
CH3CHNOH Acetaldoxime rOH 0.956 2.816 1.860
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.066 1.558
C12H8 biphenylene rCC 1.370 2.895 1.525
C12H8 biphenylene rCC 1.372 2.457 1.085
CH3CHNOH Acetaldoxime rCH 1.085 2.092 1.007
CH3CHNOH Acetaldoxime rNO 1.408 2.267 0.859
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.553 0.439
Ne2 Neon dimer rNeNe 3.100 3.536 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.102 -0.404
Al2 Aluminum diatomic rAlAl 2.701 3.066 0.365
C4H8O2 1,3-Dioxane rCH 1.095 1.410 0.315
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.096 -0.251
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.102 -0.244
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
Si2 Silicon diatomic rSiSi 2.246 2.081 -0.165
CH3CH2O Ethoxy radical rCC 1.521 1.369 -0.152
HClO4 perchloric acid rOCl 1.641 1.740 0.099
C12H8 biphenylene rCC 1.524 1.430 -0.094
CH3CHNOH Acetaldoxime rCN 1.276 1.369 0.093
SO2F2 Sulfuryl fluoride rFS 1.530 1.616 0.086
AlN Aluminum nitride rNAl 1.786 1.702 -0.084
ClS2 Sulfur chloride rSCl 2.071 2.155 0.084
CO Carbon monoxide rCO 1.128 1.211 0.082
HClO4 perchloric acid rOCl 1.404 1.484 0.080
F2SO Thionyl Fluoride rFS 1.585 1.665 0.080
SOCl2 thionyl chloride rSCl 2.076 2.155 0.079
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.107 0.077
AlCl Aluminum monochloride rAlCl 2.130 2.208 0.077
Ne2+ Neon dimer cation rNeNe 1.765 1.841 0.076
S2Cl2 Disulfur dichloride rSCl 2.057 2.133 0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
C2 Carbon diatomic rCC 1.243 1.316 0.073
OClO Chlorine dioxide rClO 1.470 1.541 0.071
GaCl Gallium monochloride rClGa 2.202 2.271 0.070
PF3 Phosphorus trifluoride rPF 1.561 1.630 0.069
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
SF4 Sulfur tetrafluoride rSF 1.545 1.613 0.068
BrF5 bromine pentafluoride rFBr 1.689 1.756 0.067
PF+ phosphorus monofluoride cation rFP 1.500 1.567 0.067
SiF2 Silicon difluoride rFSi 1.590 1.656 0.066
SiF silicon monofluoride rSiF 1.604 1.670 0.065
BC boron monocarbide rBC 1.491 1.427 -0.065
PF phosphorus monofluoride rPF 1.593 1.656 0.064
SiCl Clorosilylidyne rSiCl 2.061 2.125 0.064
SF4 Sulfur tetrafluoride rSF 1.646 1.710 0.064
B2 Boron diatomic rBB 1.590 1.653 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
SF2 sulfur difluoride rSF 1.587 1.649 0.062
PCl3 Phosphorus trichloride rPCl 2.043 2.104 0.061
GeCl Germanium monochloride rClGe 2.164 2.225 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
SiH3F monofluorosilane rSiF 1.595 1.655 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
HClO4 perchloric acid rOCl 1.414 1.474 0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
PF phosphorus monofluoride rPF 1.593 1.651 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.084 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
SF6 Sulfur Hexafluoride rSF 1.561 1.617 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.056
SiCl2 Dichlorosilylene rSiCl 2.076 2.132 0.056
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.540 0.055
Cl2+ chlorine diatomic cation rClCl 1.892 1.947 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
SiH3Cl chlorosilane rSiCl 2.051 2.106 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
BN boron nitride rBN 1.325 1.270 -0.055
BN boron nitride rBN 1.325 1.270 -0.055
SF5Cl sulfur chloropentafluoride rFS 1.576 1.631 0.055
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.092 0.054
SiHCl3 Trichlorosilane rSiCl 2.020 2.074 0.054
Br2 Bromine diatomic rBrBr 2.281 2.335 0.054
SO3 Sulfur trioxide rSO 1.418 1.471 0.054
PCl phosphorus chloride rPCl 2.018 2.071 0.053
SF Monosulfur monofluoride rSF 1.599 1.653 0.053
H2S2 HSSH rSS 2.056 2.109 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
S2Cl2 Disulfur dichloride rSS 1.931 1.983 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
SSO Disulfur monoxide rSS 1.884 1.935 0.051
94 molecules.