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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 PBEPBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.287 4.859
C12H8 biphenylene rCC 1.370 2.914 1.544
C12H8 biphenylene rCC 1.372 2.472 1.100
Ne2 Neon dimer rNeNe 3.100 2.532 -0.568
Al2 Aluminum diatomic rAlAl 2.701 3.161 0.459
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
HClO4 perchloric acid rOCl 1.641 2.030 0.389
C4H8O2 1,3-Dioxane rCH 1.095 1.451 0.356
Mg2 Magnesium diatomic rMgMg 3.891 3.537 -0.354
HClO4 perchloric acid rOCl 1.404 1.704 0.300
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.326 0.296
Be2 Beryllium diatomic rBeBe 2.460 2.165 -0.295
HClO4 perchloric acid rOCl 1.414 1.694 0.280
SOCl2 thionyl chloride rSCl 2.076 2.353 0.277
CaCl calcium monochloride rClCa 2.437 2.692 0.255
SO2F2 Sulfuryl fluoride rFS 1.530 1.782 0.252
Cl2+ chlorine diatomic cation rClCl 1.892 2.138 0.247
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
F2SO Thionyl Fluoride rFS 1.585 1.802 0.217
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
SF4 Sulfur tetrafluoride rSF 1.545 1.760 0.215
BrF5 bromine pentafluoride rFBr 1.689 1.901 0.212
SCl sulfur monochloride rSCl 1.975 2.186 0.211
Cu2 Copper dimer rCuCu 2.220 2.015 -0.205
B2 Boron diatomic rBB 1.590 1.388 -0.202
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
SF5Cl sulfur chloropentafluoride rFS 1.576 1.767 0.191
He2+ helium dimer cation rHeHe 1.081 1.269 0.188
S2 Sulfur diatomic rSS 1.889 2.076 0.187
Br2 Bromine diatomic rBrBr 2.281 2.467 0.186
CaH Calcium monohydride rHCa 2.003 2.187 0.184
CaH Calcium monohydride rHCa 2.003 2.187 0.184
NCl nitrogen monochloride rNCl 1.611 1.792 0.182
F2SO Thionyl Fluoride rOS 1.413 1.594 0.181
BrF3 Bromine trifluoride rFBr 1.721 1.902 0.181
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
PCl phosphorus chloride rPCl 2.018 2.195 0.177
SO Sulfur monoxide rSO 1.481 1.657 0.176
SO Sulfur monoxide rSO 1.481 1.657 0.176
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF2 sulfur difluoride rSF 1.587 1.760 0.172
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
CaF Calcuium monofluoride rFCa 1.967 2.137 0.170
S2+ sulfur dimer cation rSS 1.825 1.992 0.167
SF4 Sulfur tetrafluoride rSF 1.646 1.811 0.165
PO- phosphorus monoxide anion rOP 1.540 1.705 0.165
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
AlCl Aluminum monochloride rAlCl 2.130 2.288 0.158
SO+ sulfur monoxide cation rOS 1.424 1.581 0.157
BrF5 bromine pentafluoride rFBr 1.774 1.931 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
NCl nitrogen monochloride rNCl 1.611 1.766 0.155
BrO Bromine monoxide rOBr 1.718 1.873 0.155
Ne2+ Neon dimer cation rNeNe 1.765 1.919 0.154
PBr3 Phosphorus tribromide rPBr 2.220 2.373 0.153
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
KCl Potassium Chloride rKCl 2.667 2.816 0.150
PF phosphorus monofluoride rPF 1.593 1.740 0.148
BrF3 Bromine trifluoride rFBr 1.810 1.953 0.143
SeS Selenium monosulfide rSSe 2.037 2.176 0.139
PO Phosphorus monoxide rPO 1.476 1.615 0.139
As4 Arsenic tetramer rAsAs 2.435 2.572 0.137
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
P2+ phosphorus dimer cation rPP 1.986 2.118 0.132
GeCl Germanium monochloride rClGe 2.164 2.296 0.132
CaOH Calcium monohydroxide rOCa 1.976 2.108 0.132
SiF2 Silicon difluoride rFSi 1.590 1.720 0.130
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
CO Carbon monoxide rCO 1.128 1.251 0.123
Si2 Silicon diatomic rSiSi 2.246 2.124 -0.122
KF Potassium Fluoride rKF 2.171 2.294 0.122
BrF Bromine monofluoride rFBr 1.759 1.880 0.121
CHF2Cl difluorochloromethane rCCl 1.747 1.864 0.117
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
SeO Selenium monoxide rSeO 1.639 1.753 0.113
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
CH3CH2O Ethoxy radical rCC 1.521 1.409 -0.112
SeO Selenium monoxide rSeO 1.639 1.751 0.111
KBr Potassium Bromide rKBr 2.821 2.931 0.110
GaCl Gallium monochloride rClGa 2.202 2.307 0.105
P2 Phosphorus diatomic rPP 1.893 1.996 0.103
N2O3 Dinitrogen trioxide rNN 1.864 1.964 0.100
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.519 0.098
C2 Carbon diatomic rCC 1.243 1.338 0.096
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.823 0.095
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.827 0.092
NS+ nitrogen sulfide cation rNS 1.440 1.531 0.091
H2O3 Hydrogen trioxide rOO 1.428 1.518 0.090
KH Potassium hydride rHK 2.243 2.332 0.089
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.854 0.089
Li2 Lithium diatomic rLiLi 2.673 2.760 0.087
CH2O2 Dioxirane rOO 1.516 1.603 0.087
C12H8 biphenylene rCC 1.432 1.518 0.086
C12H8 biphenylene rCC 1.524 1.440 -0.084
K2 Potassium dimer rKK 3.905 3.988 0.083
AlN Aluminum nitride rNAl 1.786 1.869 0.082
BeCl2 Beryllium chloride rBeCl 1.750 1.830 0.080
CF2 Difluoromethylene rCF 1.297 1.377 0.079
AsF Arsenic monofluoride rFAs 1.736 1.815 0.079
C2H5Br Ethyl bromide rCBr 1.950 2.029 0.079
AsF Arsenic monofluoride rFAs 1.736 1.814 0.078
CH3Br methyl bromide rCBr 1.934 2.008 0.074
NO- nitric oxide anion rNO 1.258 1.331 0.073
C3F8 perfluoropropane rCF 1.330 1.403 0.073
NO- nitric oxide anion rNO 1.258 1.330 0.072
AlH+ aluminum monohydride cation rHAl 1.602 1.674 0.072
MgCl2 Magnesium dichloride rMgCl 2.180 2.252 0.072
HFCO formyl fluoride rCF 1.338 1.410 0.072
O2 Oxygen diatomic rOO 1.208 1.279 0.071
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
SiH+ silicon monohydride cation rHSi 1.504 1.574 0.070
B2 Boron diatomic rBB 1.590 1.659 0.069
C3H8O2 1,3-Propanediol rCO 1.410 1.478 0.068
HCF Fluoromethylene rCF 1.305 1.372 0.067
BBr Boron monobromide rBBr 1.888 1.955 0.067
CH2O2 Dioxirane rCO 1.388 1.455 0.067
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
PH phosphorus monohydride rHP 1.418 1.483 0.065
GeF Germanium monofluoride rFGe 1.745 1.810 0.064
SiH2 silicon dihydride rSiH 1.514 1.578 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
PH phosphorus monohydride rHP 1.420 1.483 0.063
C2H3Br vinyl bromide rCBr 1.884 1.947 0.063
PH phosphorus monohydride rPH 1.422 1.483 0.061
CuF Copper monofluoride rCuF 1.745 1.684 -0.061
CF3COOH trifluoroacetic acid rCF 1.325 1.385 0.060
CHBr3 bromoform rCBr 1.924 1.984 0.060
FCN Cyanogen fluoride rCF 1.262 1.321 0.059
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
CF3Br Bromotrifluoromethane rCBr 1.923 1.981 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
C4H8O2 Ethyl acetate rCO 1.345 1.402 0.057
CF3Br Bromotrifluoromethane rCF 1.327 1.383 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
DS Mercapto-d rSD 1.341 1.397 0.056
HCS+ Thioformyl cation rCS 1.478 1.534 0.056
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.390 0.055
OH- hydroxide anion rOH 0.964 1.019 0.055
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.923 0.055
AlN Aluminum nitride rNAl 1.786 1.732 -0.055
CSe Carbon monoselenide rCSe 1.676 1.731 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
C6F6 hexafluorobenzene rCF 1.325 1.379 0.054
C2H5F fluoroethane rCF 1.398 1.452 0.054
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.054
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
NaK Sodium Potassium rNaK 3.589 3.537 -0.052
ArH+ Argon hydride cation rHAr 1.292 1.344 0.052
PH+ phosphorus monohydride cation rHP 1.435 1.486 0.051
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.395 0.051
MgH+ magnesium monohydride cation rHMg 1.652 1.702 0.050
HF+ hydrogen fluoride cation rHF 1.014 1.065 0.050
176 molecules.