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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 HF/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClO Monochlorine monoxide rClO 1.596 7.793 6.197
ClO Monochlorine monoxide rClO 1.596 7.793 6.197
BrO Bromine monoxide rOBr 1.718 7.831 6.114
FO Oxygen monofluoride rFO 1.354 6.789 5.435
C12H8 biphenylene rCC 1.428 6.270 4.842
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
Mg2 Magnesium diatomic rMgMg 3.891 7.504 3.614
NCl nitrogen monochloride rNCl 1.611 3.771 2.160
C5H6 1,3-Cyclopentadiene rCC 1.340 3.331 1.991
C12H8 biphenylene rCC 1.370 2.901 1.531
C12H8 biphenylene rCC 1.372 2.455 1.083
HClO4 perchloric acid rOCl 1.414 2.451 1.037
ClFO3 Perchloryl fluoride rClO 1.400 2.385 0.985
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.381 0.951
HClO4 perchloric acid rOCl 1.404 2.085 0.681
K2 Potassium dimer rKK 3.905 4.378 0.473
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.539 0.426
Al2 Aluminum diatomic rAlAl 2.701 3.105 0.404
Be2 Beryllium diatomic rBeBe 2.460 2.072 -0.388
Be2 Beryllium diatomic rBeBe 2.460 2.072 -0.388
C5H6 1,3-Cyclopentadiene rCC 1.460 1.073 -0.387
C4H8O2 1,3-Dioxane rCH 1.095 1.425 0.330
PS phosphorus sulfide rPS 1.900 2.196 0.296
NS Mononitrogen monosulfide rNS 1.497 1.776 0.279
N2O3 Dinitrogen trioxide rNN 1.864 1.593 -0.271
C2H6O2S Dimethyl sulfone rSO 1.431 1.695 0.264
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.745 0.260
KBr Potassium Bromide rKBr 2.821 3.074 0.253
OClO Chlorine dioxide rClO 1.470 1.709 0.240
S2Cl2 Disulfur dichloride rSS 1.931 2.169 0.238
ClS2 Sulfur chloride rSS 1.906 2.143 0.237
B2 Boron diatomic rBB 1.590 1.354 -0.236
PO Phosphorus monoxide rPO 1.476 1.711 0.235
PO Phosphorus monoxide rPO 1.476 1.710 0.235
H2SO4 Sulfuric acid rSO 1.422 1.648 0.226
KCl Potassium Chloride rKCl 2.667 2.891 0.224
SCl sulfur monochloride rSCl 1.975 2.194 0.219
SCl sulfur monochloride rSCl 1.975 2.194 0.219
KH Potassium hydride rHK 2.243 2.459 0.217
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.037 0.213
SO2F2 Sulfuryl fluoride rOS 1.405 1.616 0.211
CaCl calcium monochloride rClCa 2.437 2.644 0.207
SO2Cl2 Sulfuryl chloride rSO 1.443 1.649 0.206
PCl phosphorus chloride rPCl 2.018 2.220 0.203
N2O4 Dinitrogen tetroxide rNN 1.782 1.589 -0.193
Cu2 Copper dimer rCuCu 2.220 2.412 0.193
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.222 0.192
SiCl Clorosilylidyne rSiCl 2.061 2.253 0.192
C5H6 1,3-Cyclopentadiene rCC 1.540 1.349 -0.191
AlCl Aluminum monochloride rAlCl 2.130 2.305 0.175
PCl phosphorus chloride rPCl 2.018 2.191 0.174
Ne2 Neon dimer rNeNe 3.100 3.273 0.173
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
PCl5 Phosphorus pentachloride rPCl 2.020 2.190 0.170
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.208 0.170
Cl3PO Phosphoryl chloride rPCl 1.989 2.157 0.168
SO3 Sulfur trioxide rSO 1.418 1.585 0.168
SO2F2 Sulfuryl fluoride rFS 1.530 1.693 0.163
SCl2 Sulfur dichloride rSCl 2.014 2.176 0.162
SCl2 Sulfur dichloride rSCl 2.014 2.176 0.162
CaH Calcium monohydride rHCa 2.003 2.161 0.159
CaH Calcium monohydride rHCa 2.003 2.161 0.159
PCl3 Phosphorus trichloride rPCl 2.043 2.201 0.158
NO3 Nitrogen trioxide rNO 1.238 1.396 0.158
H2S2 HSSH rSS 2.056 2.214 0.158
Cl2 Chlorine diatomic rClCl 1.988 2.145 0.157
Cl2 Chlorine diatomic rClCl 1.988 2.145 0.157
SiCl2 Dichlorosilylene rSiCl 2.076 2.232 0.156
CuO Copper Monoxide rCuO 1.724 1.880 0.156
CuCl Copper monochloride rCuCl 2.051 2.203 0.152
GeCl Germanium monochloride rClGe 2.164 2.316 0.152
AlO Aluminum monoxide rAlO 1.618 1.769 0.151
F2SO Thionyl Fluoride rOS 1.413 1.563 0.150
Cl2+ chlorine diatomic cation rClCl 1.892 2.040 0.149
CCl carbon monochloride rCCl 1.649 1.797 0.148
S8 Octasulfur rSS 2.059 2.207 0.148
SiH3Cl chlorosilane rSiCl 2.051 2.196 0.146
SSO Disulfur monoxide rSS 1.884 2.029 0.145
P4 Phosphorus tetramer rPP 2.210 2.353 0.143
Al2 Aluminum diatomic rAlAl 2.701 2.844 0.143
SF5Cl sulfur chloropentafluoride rFS 1.576 1.717 0.141
B2 Boron diatomic rBB 1.590 1.731 0.141
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.167 0.141
PF phosphorus monofluoride rPF 1.593 1.732 0.139
SiH2Cl2 dichlorosilane rSiCl 2.033 2.172 0.139
SF4 Sulfur tetrafluoride rSF 1.545 1.684 0.139
SF6 Sulfur Hexafluoride rSF 1.561 1.699 0.138
PF+ phosphorus monofluoride cation rFP 1.500 1.637 0.137
SiHCl3 Trichlorosilane rSiCl 2.020 2.156 0.136
CO Carbon monoxide rCO 1.128 1.264 0.135
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.938 0.135
NCl nitrogen monochloride rNCl 1.611 1.745 0.135
S2Cl2 Disulfur dichloride rSCl 2.057 2.191 0.134
CP Carbon monophosphide rCP 1.562 1.695 0.133
BrF5 bromine pentafluoride rFBr 1.689 1.822 0.133
H2SO4 Sulfuric acid rSO 1.574 1.707 0.133
SSO Disulfur monoxide rSO 1.456 1.589 0.132
SOCl2 thionyl chloride rSCl 2.076 2.208 0.132
ClS2 Sulfur chloride rSCl 2.071 2.202 0.131
F2SO Thionyl Fluoride rFS 1.585 1.717 0.131
PBr3 Phosphorus tribromide rPBr 2.220 2.351 0.131
AlS Aluminum sulfide rAlS 2.029 2.160 0.131
PF phosphorus monofluoride rPF 1.593 1.723 0.131
AlN Aluminum nitride rNAl 1.786 1.917 0.131
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.911 0.130
BrCl Bromine monochloride rClBr 2.136 2.266 0.130
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.148 0.129
ClF3 Chlorine trifluoride rFCl 1.697 1.824 0.127
SF Monosulfur monofluoride rSF 1.599 1.726 0.127
SF4 Sulfur tetrafluoride rSF 1.646 1.773 0.127
SO2 Sulfur dioxide rSO 1.432 1.559 0.127
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
SF2 sulfur difluoride rSF 1.587 1.712 0.124
S2 Sulfur diatomic rSS 1.889 2.012 0.123
S2 Sulfur diatomic rSS 1.889 2.012 0.123
PF3 Phosphorus trifluoride rPF 1.561 1.683 0.122
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
MgCl magnesium monochloride rMgCl 2.199 2.319 0.120
NaLi lithium sodium rLiNa 2.889 3.007 0.118
F3PO Phosphoryl fluoride rPF 1.524 1.642 0.118
HClO4 perchloric acid rOCl 1.641 1.757 0.116
PO2 Phosphorus dioxide rPO 1.467 1.582 0.115
Cl3PO Phosphoryl chloride rPO 1.455 1.570 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.111
Br2 Bromine diatomic rBrBr 2.281 2.392 0.111
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.900 0.110
NaK Sodium Potassium rNaK 3.589 3.699 0.110
PF5 Phosphorus pentafluoride rPF 1.534 1.644 0.110
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
SiH3F monofluorosilane rSiF 1.595 1.702 0.107
IBr Iodine monobromide rBrI 2.469 2.576 0.107
Si2 Silicon diatomic rSiSi 2.246 2.352 0.106
ClFO3 Perchloryl fluoride rFCl 1.598 1.704 0.106
P2H4 H2PPH2 rPP 2.219 2.325 0.106
BCl boron monochloride rBCl 1.719 1.825 0.105
I2 Iodine diatomic rII 2.665 2.770 0.105
GeCl2 Germanium dichloride rClGe 2.186 2.290 0.104
AlCl3 Aluminum trichloride rAlCl 2.060 2.163 0.103
CH2Cl chloromethyl radical rCCl 1.691 1.793 0.102
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.881 0.101
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.177 0.101
BBr Boron monobromide rBBr 1.888 1.989 0.101
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.914 0.101
CCl2 dichloromethylene rCCl 1.711 1.811 0.100
B2 Boron diatomic rBB 1.590 1.688 0.098
B2 Boron diatomic rBB 1.590 1.688 0.098
PO- phosphorus monoxide anion rOP 1.540 1.638 0.098
S2+ sulfur dimer cation rSS 1.825 1.922 0.097
CH2Cl chloromethyl radical rCCl 1.691 1.788 0.097
C2H4S Thiirane rCS 1.815 1.912 0.097
F3PO Phosphoryl fluoride rPO 1.436 1.533 0.097
SO Sulfur monoxide rSO 1.481 1.576 0.095
SO Sulfur monoxide rSO 1.481 1.576 0.095
PCl5 Phosphorus pentachloride rPCl 2.214 2.307 0.093
C12H8 biphenylene rCC 1.524 1.432 -0.092
HCNO fulminic acid rNO 1.199 1.291 0.092
NaBr Sodium Bromide rNaBr 2.502 2.594 0.092
CH3CH2Cl Ethyl chloride rCCl 1.789 1.881 0.092
C12H8 biphenylene rCC 1.432 1.523 0.091
C2Cl2 dichloroacetylene rCCl 1.612 1.702 0.090
PF5 Phosphorus pentafluoride rPF 1.577 1.667 0.090
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.897 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.089
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.882 0.088
SeS Selenium monosulfide rSSe 2.037 2.124 0.087
CuH Copper monohydride rHCu 1.463 1.550 0.087
CuH Copper monohydride rHCu 1.463 1.550 0.087
N2O Nitrous oxide rNO 1.184 1.271 0.087
CuF Copper monofluoride rCuF 1.745 1.832 0.087
F3NO Nitrogen trifluoride oxide rNO 1.158 1.245 0.087
SiS silicon monosulfide rSiS 1.929 2.014 0.084
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.850 0.084
MgS magnesium sulfide rMgS 2.143 2.227 0.084
C6H5Cl chlorobenzene rCCl 1.725 1.809 0.084
C5H6S Thiophene, 3-methyl- rCS 1.714 1.797 0.083
AsF Arsenic monofluoride rFAs 1.736 1.819 0.083
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.874 0.081
BeCl2 Beryllium chloride rBeCl 1.750 1.831 0.081
AlF Aluminum monofluoride rAlF 1.654 1.736 0.081
CH3CH2O Ethoxy radical rCC 1.521 1.440 -0.081
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.808 0.080
Si2 Silicon diatomic rSiSi 2.246 2.326 0.080
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.870 0.080
ZnS Zinc sulfide rSZn 2.046 2.126 0.079
HOCl hypochlorous acid rClO 1.691 1.770 0.079
As4 Arsenic tetramer rAsAs 2.435 2.514 0.079
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.789 0.079
C4H4S Thiophene rCS 1.714 1.792 0.078
BrF3 Bromine trifluoride rFBr 1.721 1.799 0.078
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.882 0.078
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.854 0.078
CH2CHCl Ethene, chloro- rCCl 1.726 1.804 0.078
GaCl Gallium monochloride rClGa 2.202 2.279 0.077
MgCl2 Magnesium dichloride rMgCl 2.180 2.256 0.076
BrF5 bromine pentafluoride rFBr 1.774 1.850 0.076
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.794 0.076
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.811 0.076
SO Sulfur monoxide rOS 1.500 1.576 0.076
SO Sulfur monoxide rOS 1.500 1.576 0.076
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.842 0.075
AsF Arsenic monofluoride rFAs 1.736 1.811 0.075
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.891 0.075
BrF3 Bromine trifluoride rFBr 1.810 1.884 0.074
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.893 0.074
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.873 0.074
C3H7SH 1-Propanethiol rCS 1.820 1.894 0.074
Cl2O Dichlorine monoxide rClO 1.696 1.770 0.074
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.872 0.074
CH3CH2SH ethanethiol rCS 1.820 1.893 0.073
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.884 0.073
SiF4 Silicon tetrafluoride rSiF 1.554 1.626 0.072
CH3Cl Methyl chloride rCCl 1.785 1.857 0.072
C2H6O2S Dimethyl sulfone rCS 1.777 1.849 0.072
OCS Carbonyl sulfide rCS 1.560 1.631 0.071
P2+ phosphorus dimer cation rPP 1.986 2.056 0.070
NaCl Sodium Chloride rNaCl 2.361 2.430 0.070
FNO3 Fluorine nitrate rNO 1.507 1.438 -0.069
BeCl beryllium chloride rBeCl 1.797 1.866 0.069
CHClCCl2 Trichloroethylene rCCl 1.720 1.788 0.068
FNO Nitrosyl fluoride rNF 1.512 1.444 -0.068
Se2 Selenium diatomic rSeSe 2.166 2.234 0.068
NO Nitric oxide rNO 1.154 1.221 0.068
GaO Gallium monoxide rOGa 1.743 1.811 0.068
CH3SCH3 Dimethyl sulfide rCS 1.802 1.869 0.067
C2H5Br Ethyl bromide rCBr 1.950 2.017 0.067
CH2FCl fluorochloromethane rCCl 1.762 1.829 0.067
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.832 0.067
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.876 0.066
Si2H6 disilane rSiSi 2.320 2.386 0.066
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.783 0.066
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.870 0.066
BrF Bromine monofluoride rFBr 1.759 1.825 0.066
CHClCCl2 Trichloroethylene rCCl 1.714 1.779 0.065
BH3NH3 borane ammonia rBN 1.645 1.711 0.065
SO+ sulfur monoxide cation rOS 1.424 1.489 0.065
GeF Germanium monofluoride rFGe 1.745 1.810 0.065
CH3OCl methyl hypochlorite rCO 1.389 1.453 0.064
OCSe Carbonyl selenide rCSe 1.709 1.773 0.064
ClCN chlorocyanogen rCCl 1.629 1.692 0.063
MgO magnesium oxide rMgO 1.749 1.812 0.063
CHClCCl2 Trichloroethylene rCCl 1.712 1.774 0.062
CF Fluoromethylidyne rCF 1.276 1.338 0.062
HCF Fluoromethylene rCF 1.305 1.367 0.062
BN boron nitride rBN 1.325 1.263 -0.062
BN boron nitride rBN 1.325 1.263 -0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
CHCl3 Chloroform rCCl 1.762 1.822 0.060
CH3SH Methanethiol rCS 1.818 1.878 0.060
CCl4 Carbon tetrachloride rCCl 1.767 1.827 0.060
C2Cl4 Tetrachloroethylene rCCl 1.718 1.778 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.859 0.060
C3H6S Thietane rCS 1.847 1.906 0.059
P2 Phosphorus diatomic rPP 1.893 1.953 0.059
P2 Phosphorus diatomic rPP 1.893 1.953 0.059
HCF Fluoromethylene rCH 1.138 1.079 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
C4H6 1-Methylcyclopropene rCC 1.476 1.535 0.059
CF2Cl2 difluorodichloromethane rCCl 1.744 1.802 0.058
CH3Br methyl bromide rCBr 1.934 1.992 0.058
LiBr Lithium Bromide rLiBr 2.170 2.229 0.058
NF nitrogen fluoride rNF 1.317 1.375 0.058
C4H8S Thiophene, tetrahydro- rCS 1.835 1.893 0.058
CCl2O Phosgene rCCl 1.737 1.795 0.058
CHF2Cl difluorochloromethane rCCl 1.747 1.805 0.058
CH2Cl2 Methylene chloride rCCl 1.772 1.830 0.058
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.906 0.057
BC boron monocarbide rBC 1.491 1.549 0.057
C2Cl2 dichloroacetylene rCC 1.246 1.189 -0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
CF2 Difluoromethylene rCF 1.297 1.353 0.056
HNO2 Nitrous acid rNO 1.442 1.387 -0.055
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.076 -0.055
B3N3H6 borazine rHN 1.050 0.995 -0.055
C3H8O2 1,3-Propanediol rCH 1.140 1.085 -0.055
CH3CHS Thioacetaldehyde rCS 1.610 1.664 0.054
C2H3Br vinyl bromide rCBr 1.884 1.938 0.054
CH3COCl Acetyl Chloride rCCl 1.798 1.851 0.053
C6H6 Fulvene rCH 1.130 1.077 -0.053
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
B2Cl4 Diboron tetrachloride rBCl 1.750 1.802 0.052
BBr3 Boron tribromide rBBr 1.893 1.945 0.052
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.074 -0.052
BCl3 Borane, trichloro- rBCl 1.742 1.794 0.052
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.981 0.051
SeO2 Selenium dioxide rSeO 1.607 1.658 0.051
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.814 0.050
292 molecules.