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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-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BrO Bromine monoxide rOBr 1.718 8.535 6.818
FO Oxygen monofluoride rFO 1.354 6.792 5.438
C12H8 biphenylene rCC 1.428 6.302 4.874
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
Mg2 Magnesium diatomic rMgMg 3.891 6.724 2.834
NCl nitrogen monochloride rNCl 1.611 3.702 2.091
C5H6 1,3-Cyclopentadiene rCC 1.340 3.347 2.007
C12H8 biphenylene rCC 1.370 2.921 1.551
C12H8 biphenylene rCC 1.372 2.471 1.099
HClO4 perchloric acid rOCl 1.414 2.473 1.059
ClFO3 Perchloryl fluoride rClO 1.400 2.423 1.023
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.383 0.953
Mg2 Magnesium diatomic rMgMg 3.891 4.601 0.711
HClO4 perchloric acid rOCl 1.404 2.112 0.708
K2 Potassium dimer rKK 3.905 4.378 0.473
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.534 0.442
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
Al2 Aluminum diatomic rAlAl 2.701 3.096 0.395
C5H6 1,3-Cyclopentadiene rCC 1.460 1.075 -0.385
Be2 Beryllium diatomic rBeBe 2.460 2.111 -0.349
Be2 Beryllium diatomic rBeBe 2.460 2.111 -0.349
C4H8O2 1,3-Dioxane rCH 1.095 1.426 0.331
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
PS phosphorus sulfide rPS 1.900 2.198 0.298
Li2 Lithium diatomic rLiLi 2.673 2.962 0.289
Li2 Lithium diatomic rLiLi 2.673 2.962 0.289
C2H6O2S Dimethyl sulfone rSO 1.431 1.711 0.280
NS Mononitrogen monosulfide rNS 1.497 1.777 0.280
N2O3 Dinitrogen trioxide rNN 1.864 1.587 -0.277
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.757 0.272
KBr Potassium Bromide rKBr 2.821 3.074 0.253
OClO Chlorine dioxide rClO 1.470 1.718 0.248
H2SO4 Sulfuric acid rSO 1.422 1.668 0.246
PO Phosphorus monoxide rPO 1.476 1.712 0.236
PO Phosphorus monoxide rPO 1.476 1.712 0.236
ClS2 Sulfur chloride rSS 1.906 2.141 0.235
S2Cl2 Disulfur dichloride rSS 1.931 2.166 0.235
SO2F2 Sulfuryl fluoride rOS 1.405 1.635 0.230
SO2Cl2 Sulfuryl chloride rSO 1.443 1.667 0.224
SCl sulfur monochloride rSCl 1.975 2.196 0.220
SCl sulfur monochloride rSCl 1.975 2.196 0.220
KCl Potassium Chloride rKCl 2.667 2.885 0.219
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.036 0.212
Ne2 Neon dimer rNeNe 3.100 3.309 0.209
CaCl calcium monochloride rClCa 2.437 2.639 0.202
PCl phosphorus chloride rPCl 2.018 2.219 0.201
N2O4 Dinitrogen tetroxide rNN 1.782 1.584 -0.198
Cu2 Copper dimer rCuCu 2.220 2.412 0.193
B2 Boron diatomic rBB 1.590 1.398 -0.192
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.218 0.188
SiCl Clorosilylidyne rSiCl 2.061 2.248 0.186
SOCl2 thionyl chloride rSO 1.443 1.626 0.183
NaLi lithium sodium rLiNa 2.889 3.071 0.182
C5H6 1,3-Cyclopentadiene rCC 1.540 1.361 -0.179
SO3 Sulfur trioxide rSO 1.418 1.594 0.177
PCl5 Phosphorus pentachloride rPCl 2.020 2.196 0.176
PCl phosphorus chloride rPCl 2.018 2.187 0.170
Cl3PO Phosphoryl chloride rPCl 1.989 2.158 0.169
SO2F2 Sulfuryl fluoride rFS 1.530 1.698 0.168
AlCl Aluminum monochloride rAlCl 2.130 2.298 0.167
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.201 0.163
NO3 Nitrogen trioxide rNO 1.238 1.400 0.162
AlO Aluminum monoxide rAlO 1.618 1.780 0.162
F2SO Thionyl Fluoride rOS 1.413 1.573 0.160
SCl2 Sulfur dichloride rSCl 2.014 2.173 0.159
SCl2 Sulfur dichloride rSCl 2.014 2.173 0.159
B2 Boron diatomic rBB 1.590 1.746 0.156
H2S2 HSSH rSS 2.056 2.212 0.155
PCl3 Phosphorus trichloride rPCl 2.043 2.198 0.155
CuO Copper Monoxide rCuO 1.724 1.879 0.155
NaK Sodium Potassium rNaK 3.589 3.743 0.154
Cl2 Chlorine diatomic rClCl 1.988 2.142 0.154
Cl2 Chlorine diatomic rClCl 1.988 2.142 0.154
CuCl Copper monochloride rCuCl 2.051 2.203 0.151
SiCl2 Dichlorosilylene rSiCl 2.076 2.225 0.149
CCl carbon monochloride rCCl 1.649 1.797 0.148
SF5Cl sulfur chloropentafluoride rFS 1.576 1.724 0.148
LiO lithium oxide rLiO 1.688 1.836 0.148
SSO Disulfur monoxide rSS 1.884 2.032 0.148
NaCl Sodium Chloride rNaCl 2.361 2.508 0.148
S8 Octasulfur rSS 2.059 2.205 0.146
GeCl Germanium monochloride rClGe 2.164 2.309 0.146
SiH3Cl chlorosilane rSiCl 2.051 2.196 0.145
LiF lithium fluoride rLiF 1.564 1.709 0.145
SF4 Sulfur tetrafluoride rSF 1.545 1.689 0.144
Cl2+ chlorine diatomic cation rClCl 1.892 2.035 0.144
SF6 Sulfur Hexafluoride rSF 1.561 1.704 0.143
LiCl lithium chloride rLiCl 2.021 2.163 0.143
PF phosphorus monofluoride rPF 1.593 1.735 0.142
NaBr Sodium Bromide rNaBr 2.502 2.644 0.142
Al2 Aluminum diatomic rAlAl 2.701 2.841 0.140
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.165 0.139
PF+ phosphorus monofluoride cation rFP 1.500 1.639 0.139
BrF5 bromine pentafluoride rFBr 1.689 1.828 0.139
SiH2Cl2 dichlorosilane rSiCl 2.033 2.172 0.139
P4 Phosphorus tetramer rPP 2.210 2.348 0.138
CO Carbon monoxide rCO 1.128 1.265 0.137
SSO Disulfur monoxide rSO 1.456 1.593 0.137
H2SO4 Sulfuric acid rSO 1.574 1.711 0.137
NCl nitrogen monochloride rNCl 1.611 1.747 0.136
SiHCl3 Trichlorosilane rSiCl 2.020 2.155 0.135
F2SO Thionyl Fluoride rFS 1.585 1.721 0.135
AlN Aluminum nitride rNAl 1.786 1.921 0.134
CP Carbon monophosphide rCP 1.562 1.696 0.134
SO2 Sulfur dioxide rSO 1.432 1.565 0.133
PF phosphorus monofluoride rPF 1.593 1.725 0.133
ClF3 Chlorine trifluoride rFCl 1.697 1.827 0.131
SF4 Sulfur tetrafluoride rSF 1.646 1.777 0.131
S2Cl2 Disulfur dichloride rSCl 2.057 2.188 0.131
SiF silicon monofluoride rSiF 1.604 1.734 0.130
SF Monosulfur monofluoride rSF 1.599 1.729 0.130
AlS Aluminum sulfide rAlS 2.029 2.158 0.129
PBr3 Phosphorus tribromide rPBr 2.220 2.349 0.129
BrCl Bromine monochloride rClBr 2.136 2.264 0.128
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.147 0.128
ClS2 Sulfur chloride rSCl 2.071 2.199 0.128
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.909 0.128
CaH Calcium monohydride rHCa 2.003 2.130 0.128
CaH Calcium monohydride rHCa 2.003 2.130 0.128
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.930 0.127
SF2 sulfur difluoride rSF 1.587 1.714 0.126
MgCl magnesium monochloride rMgCl 2.199 2.325 0.125
SOCl2 thionyl chloride rSCl 2.076 2.201 0.125
S2 Sulfur diatomic rSS 1.889 2.014 0.124
S2 Sulfur diatomic rSS 1.889 2.013 0.124
PF3 Phosphorus trifluoride rPF 1.561 1.684 0.123
LiCl- lithium chloride anion rLiCl 2.180 2.301 0.121
Cl3PO Phosphoryl chloride rPO 1.455 1.576 0.121
PO2 Phosphorus dioxide rPO 1.467 1.587 0.121
F3PO Phosphoryl fluoride rPF 1.524 1.643 0.119
HClO4 perchloric acid rOCl 1.641 1.760 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
B2 Boron diatomic rBB 1.590 1.707 0.117
B2 Boron diatomic rBB 1.590 1.707 0.117
PF5 Phosphorus pentafluoride rPF 1.534 1.648 0.114
SiH3F monofluorosilane rSiF 1.595 1.706 0.111
Br2 Bromine diatomic rBrBr 2.281 2.392 0.111
SiF2 Silicon difluoride rFSi 1.590 1.700 0.110
ClFO3 Perchloryl fluoride rFCl 1.598 1.708 0.110
LiBr Lithium Bromide rLiBr 2.170 2.278 0.108
IBr Iodine monobromide rBrI 2.469 2.576 0.107
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.897 0.107
C2 Carbon diatomic rCC 1.243 1.348 0.105
CH2Cl chloromethyl radical rCCl 1.691 1.796 0.105
I2 Iodine diatomic rII 2.665 2.770 0.105
KH Potassium hydride rHK 2.243 2.346 0.104
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.884 0.104
BCl boron monochloride rBCl 1.719 1.823 0.103
HCNO fulminic acid rNO 1.199 1.302 0.103
F3PO Phosphoryl fluoride rPO 1.436 1.538 0.102
P2H4 H2PPH2 rPP 2.219 2.321 0.102
CH2Cl chloromethyl radical rCCl 1.691 1.792 0.101
BBr Boron monobromide rBBr 1.888 1.989 0.101
AlF Aluminum monofluoride rAlF 1.654 1.755 0.100
CCl2 dichloromethylene rCCl 1.711 1.811 0.099
C2H4S Thiirane rCS 1.815 1.914 0.099
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.912 0.099
AlCl3 Aluminum trichloride rAlCl 2.060 2.159 0.099
C12H8 biphenylene rCC 1.432 1.531 0.099
GeCl2 Germanium dichloride rClGe 2.186 2.283 0.097
S2+ sulfur dimer cation rSS 1.825 1.922 0.097
SO Sulfur monoxide rSO 1.481 1.578 0.097
SO Sulfur monoxide rSO 1.481 1.578 0.097
PO- phosphorus monoxide anion rOP 1.540 1.637 0.097
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.172 0.096
Si2 Silicon diatomic rSiSi 2.246 2.150 -0.096
N2O Nitrous oxide rNO 1.184 1.280 0.095
C2Cl2 dichloroacetylene rCCl 1.612 1.707 0.095
CH3CH2Cl Ethyl chloride rCCl 1.789 1.883 0.094
PCl5 Phosphorus pentachloride rPCl 2.214 2.307 0.093
MgO magnesium oxide rMgO 1.749 1.841 0.092
F3NO Nitrogen trifluoride oxide rNO 1.158 1.250 0.092
PF5 Phosphorus pentafluoride rPF 1.577 1.669 0.092
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.899 0.092
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.883 0.089
MgF Magnesium monofluoride rMgF 1.750 1.839 0.089
CuF Copper monofluoride rCuF 1.745 1.832 0.087
C6H5Cl chlorobenzene rCCl 1.725 1.812 0.087
CH3S thiomethoxy rCS 1.791 1.878 0.087
C12H8 biphenylene rCC 1.524 1.437 -0.087
SeS Selenium monosulfide rSSe 2.037 2.123 0.087
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.851 0.085
CuH Copper monohydride rHCu 1.463 1.547 0.084
CuH Copper monohydride rHCu 1.463 1.547 0.084
MgCl2 Magnesium dichloride rMgCl 2.180 2.264 0.084
Si2 Silicon diatomic rSiSi 2.246 2.330 0.084
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.812 0.084
SiS silicon monosulfide rSiS 1.929 2.013 0.084
BeCl2 Beryllium chloride rBeCl 1.750 1.833 0.083
AsF Arsenic monofluoride rFAs 1.736 1.818 0.082
MgS magnesium sulfide rMgS 2.143 2.225 0.082
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.875 0.082
CH2CHCl Ethene, chloro- rCCl 1.726 1.808 0.082
HOCl hypochlorous acid rClO 1.691 1.772 0.082
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.792 0.082
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.871 0.081
BrF3 Bromine trifluoride rFBr 1.721 1.802 0.081
ZnS Zinc sulfide rSZn 2.046 2.127 0.081
C5H6S Thiophene, 3-methyl- rCS 1.714 1.795 0.081
BrF5 bromine pentafluoride rFBr 1.774 1.854 0.080
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.856 0.080
As4 Arsenic tetramer rAsAs 2.435 2.514 0.079
Na2Cl2 Disodium dichloride rNaCl 2.584 2.663 0.079
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.814 0.079
OCS Carbonyl sulfide rCS 1.560 1.639 0.079
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.797 0.079
CH3CH2O Ethoxy radical rCC 1.521 1.442 -0.079
SO Sulfur monoxide rOS 1.500 1.578 0.078
SO Sulfur monoxide rOS 1.500 1.578 0.078
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.881 0.077
BrF3 Bromine trifluoride rFBr 1.810 1.887 0.077
CH3Cl Methyl chloride rCCl 1.785 1.863 0.077
Cl2O Dichlorine monoxide rClO 1.696 1.773 0.077
C4H4S Thiophene rCS 1.714 1.791 0.077
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.843 0.076
C2H6O2S Dimethyl sulfone rCS 1.777 1.853 0.076
BH3NH3 borane ammonia rBN 1.645 1.721 0.076
NaF sodium fluoride rNaF 1.926 2.001 0.075
AsF Arsenic monofluoride rFAs 1.736 1.811 0.075
C3H7SH 1-Propanethiol rCS 1.820 1.895 0.075
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.893 0.074
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.872 0.074
SiF4 Silicon tetrafluoride rSiF 1.554 1.628 0.074
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.890 0.074
CH3CH2SH ethanethiol rCS 1.820 1.893 0.073
GaCl Gallium monochloride rClGa 2.202 2.275 0.073
NO Nitric oxide rNO 1.154 1.226 0.073
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.872 0.073
BeF Beryllium monofluoride rBeF 1.361 1.434 0.073
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.882 0.071
CHClCCl2 Trichloroethylene rCCl 1.720 1.791 0.071
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.880 0.070
CH3SCH3 Dimethyl sulfide rCS 1.802 1.872 0.070
CH2FCl fluorochloromethane rCCl 1.762 1.832 0.070
BeCl beryllium chloride rBeCl 1.797 1.867 0.070
LiOH lithium hydroxide rLiO 1.582 1.651 0.070
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.787 0.069
SO+ sulfur monoxide cation rOS 1.424 1.493 0.069
P2+ phosphorus dimer cation rPP 1.986 2.055 0.069
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.873 0.069
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.834 0.069
FNO Nitrosyl fluoride rNF 1.512 1.443 -0.069
CHClCCl2 Trichloroethylene rCCl 1.714 1.782 0.068
Se2 Selenium diatomic rSeSe 2.166 2.234 0.068
BrF Bromine monofluoride rFBr 1.759 1.827 0.068
CH3OCl methyl hypochlorite rCO 1.389 1.457 0.068
C2H5Br Ethyl bromide rCBr 1.950 2.017 0.067
GaO Gallium monoxide rOGa 1.743 1.810 0.067
OCSe Carbonyl selenide rCSe 1.709 1.776 0.067
FNO3 Fluorine nitrate rNO 1.507 1.440 -0.067
C4H6 1-Methylcyclopropene rCC 1.476 1.543 0.067
ClCN chlorocyanogen rCCl 1.629 1.695 0.066
Si2H6 disilane rSiSi 2.320 2.385 0.065
CHClCCl2 Trichloroethylene rCCl 1.712 1.776 0.064
C2H Ethynyl radical rCC 1.217 1.280 0.064
C2H3 vinyl rCC 1.316 1.379 0.063
CH3SH Methanethiol rCS 1.818 1.881 0.063
GeF Germanium monofluoride rFGe 1.745 1.808 0.063
CHCl3 Chloroform rCCl 1.762 1.825 0.063
CF Fluoromethylidyne rCF 1.276 1.339 0.063
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.861 0.062
P2 Phosphorus diatomic rPP 1.893 1.956 0.062
P2 Phosphorus diatomic rPP 1.893 1.956 0.062
C2Cl4 Tetrachloroethylene rCCl 1.718 1.780 0.062
HCF Fluoromethylene rCF 1.305 1.367 0.062
CH3Br methyl bromide rCBr 1.934 1.996 0.062
CCl4 Carbon tetrachloride rCCl 1.767 1.829 0.062
CH2Cl2 Methylene chloride rCCl 1.772 1.833 0.061
CHF2Cl difluorochloromethane rCCl 1.747 1.808 0.061
CCl2O Phosgene rCCl 1.737 1.797 0.061
CF2Cl2 difluorodichloromethane rCCl 1.744 1.804 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
NF nitrogen fluoride rNF 1.317 1.376 0.059
C3H6S Thietane rCS 1.847 1.906 0.059
C4H8S Thiophene, tetrahydro- rCS 1.835 1.893 0.058
BN boron nitride rBN 1.325 1.267 -0.058
CH3CHS Thioacetaldehyde rCS 1.610 1.667 0.057
HCF Fluoromethylene rCH 1.138 1.082 -0.056
CF2 Difluoromethylene rCF 1.297 1.353 0.056
CH3COCl Acetyl Chloride rCCl 1.798 1.852 0.054
MgH magnesium monohydride rMgH 1.730 1.784 0.054
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.903 0.054
C2H3Br vinyl bromide rCBr 1.884 1.938 0.054
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.984 0.054
BBr3 Boron tribromide rBBr 1.893 1.947 0.053
HPO HPO rPO 1.512 1.565 0.053
C2 Carbon diatomic rCC 1.243 1.296 0.053
HNO2 Nitrous acid rNO 1.442 1.389 -0.053
CS carbon monosulfide rCS 1.535 1.588 0.053
B2Cl4 Diboron tetrachloride rBCl 1.750 1.803 0.053
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.816 0.052
BCl3 Borane, trichloro- rBCl 1.742 1.794 0.052
C3H8O2 1,3-Propanediol rCH 1.140 1.088 -0.052
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.079 -0.052
BS boron sulfide rBS 1.609 1.661 0.051
SeO2 Selenium dioxide rSeO 1.607 1.658 0.051
CH3CH2NH2 Ethylamine rNH 1.052 1.002 -0.050
C6H6 Fulvene rCH 1.130 1.080 -0.050
BF Boron monofluoride rBF 1.267 1.317 0.050
B3N3H6 borazine rHN 1.050 1.000 -0.050
303 molecules.