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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClO Monochlorine monoxide rClO 1.596 6.522 4.926
ClO Monochlorine monoxide rClO 1.596 6.522 4.926
C12H8 biphenylene rCC 1.428 6.221 4.793
Be2 Beryllium diatomic rBeBe 2.460 4.633 2.173
NCl nitrogen monochloride rNCl 1.611 3.375 1.764
FO Oxygen monofluoride rFO 1.354 3.099 1.745
C12H8 biphenylene rCC 1.370 2.871 1.501
Mg2 Magnesium diatomic rMgMg 3.891 2.535 -1.356
Mg2 Magnesium diatomic rMgMg 3.891 2.535 -1.356
BrO Bromine monoxide rOBr 1.718 2.901 1.184
C12H8 biphenylene rCC 1.372 2.432 1.060
HClO4 perchloric acid rOCl 1.414 2.359 0.945
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.361 0.931
HClO4 perchloric acid rOCl 1.404 2.104 0.700
Be2 Beryllium diatomic rBeBe 2.460 1.788 -0.672
Al2 Aluminum diatomic rAlAl 2.701 3.133 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
C4H6O2 2,3-Butanedione rCH 1.114 1.521 0.407
C4H8O2 1,3-Dioxane rCH 1.095 1.415 0.320
K2 Potassium dimer rKK 3.905 4.192 0.287
PS phosphorus sulfide rPS 1.900 2.187 0.287
NS Mononitrogen monosulfide rNS 1.497 1.776 0.279
CaCl calcium monochloride rClCa 2.437 2.694 0.257
SCl sulfur monochloride rSCl 1.975 2.223 0.248
SCl sulfur monochloride rSCl 1.975 2.223 0.248
B2 Boron diatomic rBB 1.590 1.348 -0.242
S2Cl2 Disulfur dichloride rSS 1.931 2.173 0.242
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.726 0.241
ClS2 Sulfur chloride rSS 1.906 2.147 0.241
OClO Chlorine dioxide rClO 1.470 1.707 0.237
C2H6O2S Dimethyl sulfone rSO 1.431 1.664 0.233
SiN Silicon nitride rSiN 1.575 1.804 0.229
PO Phosphorus monoxide rPO 1.476 1.705 0.229
PO Phosphorus monoxide rPO 1.476 1.705 0.229
N2O3 Dinitrogen trioxide rNN 1.864 1.640 -0.224
H2SO4 Sulfuric acid rSO 1.422 1.622 0.200
PCl phosphorus chloride rPCl 2.018 2.217 0.199
SO2F2 Sulfuryl fluoride rOS 1.405 1.598 0.193
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.218 0.188
SiCl Clorosilylidyne rSiCl 2.061 2.240 0.179
KCl Potassium Chloride rKCl 2.667 2.845 0.179
SO2Cl2 Sulfuryl chloride rSO 1.443 1.622 0.179
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.211 0.173
Ne2 Neon dimer rNeNe 3.100 2.928 -0.172
SCl2 Sulfur dichloride rSCl 2.014 2.184 0.170
SCl2 Sulfur dichloride rSCl 2.014 2.184 0.170
PCl phosphorus chloride rPCl 2.018 2.187 0.170
Cl2 Chlorine diatomic rClCl 1.988 2.157 0.169
Cl2 Chlorine diatomic rClCl 1.988 2.157 0.169
CaH Calcium monohydride rHCa 2.003 2.168 0.165
CaH Calcium monohydride rHCa 2.003 2.168 0.165
H2S2 HSSH rSS 2.056 2.221 0.165
AlCl Aluminum monochloride rAlCl 2.130 2.293 0.163
N2O4 Dinitrogen tetroxide rNN 1.782 1.620 -0.162
SO3 Sulfur trioxide rSO 1.418 1.577 0.159
Cl2+ chlorine diatomic cation rClCl 1.892 2.050 0.159
NO3 Nitrogen trioxide rNO 1.238 1.396 0.158
SOCl2 thionyl chloride rSO 1.443 1.598 0.155
PCl5 Phosphorus pentachloride rPCl 2.020 2.175 0.155
Cl3PO Phosphoryl chloride rPCl 1.989 2.144 0.155
CCl carbon monochloride rCCl 1.649 1.804 0.154
BrCl Bromine monochloride rClBr 2.136 2.290 0.154
PCl3 Phosphorus trichloride rPCl 2.043 2.195 0.152
S8 Octasulfur rSS 2.059 2.211 0.152
F2SO Thionyl Fluoride rOS 1.413 1.564 0.152
P4 Phosphorus tetramer rPP 2.210 2.359 0.149
KBr Potassium Bromide rKBr 2.821 2.967 0.146
Br2 Bromine diatomic rBrBr 2.281 2.426 0.145
AlO Aluminum monoxide rAlO 1.618 1.762 0.145
SOCl2 thionyl chloride rSCl 2.076 2.219 0.143
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
SiCl2 Dichlorosilylene rSiCl 2.076 2.219 0.143
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
NCl nitrogen monochloride rNCl 1.611 1.753 0.142
S2Cl2 Disulfur dichloride rSCl 2.057 2.199 0.142
SSO Disulfur monoxide rSS 1.884 2.025 0.141
ClS2 Sulfur chloride rSCl 2.071 2.211 0.140
SiH3Cl chlorosilane rSiCl 2.051 2.190 0.139
SO2F2 Sulfuryl fluoride rFS 1.530 1.664 0.134
GeCl Germanium monochloride rClGe 2.164 2.296 0.132
SiH2Cl2 dichlorosilane rSiCl 2.033 2.165 0.132
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.912 0.131
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.933 0.130
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.154 0.128
AlS Aluminum sulfide rAlS 2.029 2.157 0.128
SiHCl3 Trichlorosilane rSiCl 2.020 2.147 0.127
SSO Disulfur monoxide rSO 1.456 1.582 0.126
AlN Aluminum nitride rNAl 1.786 1.911 0.124
CaF Calcuium monofluoride rFCa 1.967 2.090 0.123
SO2 Sulfur dioxide rSO 1.432 1.555 0.122
PF+ phosphorus monofluoride cation rFP 1.500 1.622 0.122
CuCl Copper monochloride rCuCl 2.051 2.173 0.121
SF4 Sulfur tetrafluoride rSF 1.545 1.666 0.121
CP Carbon monophosphide rCP 1.562 1.683 0.121
H2SO4 Sulfuric acid rSO 1.574 1.693 0.119
KH Potassium hydride rHK 2.243 2.361 0.118
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.136 0.117
CO Carbon monoxide rCO 1.128 1.245 0.117
PO2 Phosphorus dioxide rPO 1.467 1.583 0.117
S2 Sulfur diatomic rSS 1.889 2.005 0.116
S2 Sulfur diatomic rSS 1.889 2.005 0.116
HClO4 perchloric acid rOCl 1.641 1.757 0.116
SF6 Sulfur Hexafluoride rSF 1.561 1.676 0.115
Cl3PO Phosphoryl chloride rPO 1.455 1.569 0.114
SF5Cl sulfur chloropentafluoride rFS 1.576 1.690 0.114
PBr3 Phosphorus tribromide rPBr 2.220 2.332 0.112
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.901 0.111
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
CaOH Calcium monohydroxide rOCa 1.976 2.087 0.111
Si2 Silicon diatomic rSiSi 2.246 2.136 -0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
MgCl magnesium monochloride rMgCl 2.199 2.308 0.109
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.184 0.108
PF phosphorus monofluoride rPF 1.593 1.700 0.108
B2 Boron diatomic rBB 1.590 1.697 0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
As4 Arsenic tetramer rAsAs 2.435 2.541 0.106
SF Monosulfur monofluoride rSF 1.599 1.705 0.105
GaCl Gallium monochloride rClGa 2.202 2.307 0.105
SF2 sulfur difluoride rSF 1.587 1.692 0.105
AlCl3 Aluminum trichloride rAlCl 2.060 2.164 0.104
F3PO Phosphoryl fluoride rPF 1.524 1.628 0.104
F3PO Phosphoryl fluoride rPO 1.436 1.540 0.104
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.884 0.104
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.917 0.104
PF phosphorus monofluoride rPF 1.593 1.695 0.102
ClF3 Chlorine trifluoride rFCl 1.597 1.699 0.102
PF3 Phosphorus trifluoride rPF 1.561 1.663 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
F2SO Thionyl Fluoride rFS 1.585 1.687 0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.100
C2H4S Thiirane rCS 1.815 1.915 0.100
CH2Cl chloromethyl radical rCCl 1.691 1.790 0.099
PF5 Phosphorus pentafluoride rPF 1.534 1.633 0.099
PCl5 Phosphorus pentachloride rPCl 2.214 2.313 0.099
CCl2 dichloromethylene rCCl 1.711 1.810 0.099
P2H4 H2PPH2 rPP 2.219 2.316 0.097
LiCl lithium chloride rLiCl 2.021 2.117 0.097
CH3CH2Cl Ethyl chloride rCCl 1.789 1.885 0.097
NaK Sodium Potassium rNaK 3.589 3.685 0.096
SO Sulfur monoxide rSO 1.481 1.577 0.096
SO Sulfur monoxide rSO 1.481 1.577 0.096
CH2Cl chloromethyl radical rCCl 1.691 1.787 0.096
BrF5 bromine pentafluoride rFBr 1.689 1.784 0.095
ZnS Zinc sulfide rSZn 2.046 2.140 0.094
PO- phosphorus monoxide anion rOP 1.540 1.633 0.093
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.887 0.093
BCl boron monochloride rBCl 1.719 1.812 0.093
SiF silicon monofluoride rSiF 1.604 1.696 0.092
CH3CH2O Ethoxy radical rCC 1.521 1.430 -0.091
C2Cl2 dichloroacetylene rCCl 1.612 1.703 0.091
SF4 Sulfur tetrafluoride rSF 1.646 1.737 0.091
SiH3F monofluorosilane rSiF 1.595 1.682 0.088
C6H5Cl chlorobenzene rCCl 1.725 1.812 0.087
GeCl2 Germanium dichloride rClGe 2.186 2.273 0.087
SiF2 Silicon difluoride rFSi 1.590 1.676 0.086
S2+ sulfur dimer cation rSS 1.825 1.911 0.086
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.878 0.085
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.850 0.084
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.874 0.084
BeCl2 Beryllium chloride rBeCl 1.750 1.833 0.083
SO Sulfur monoxide rOS 1.500 1.583 0.083
SO Sulfur monoxide rOS 1.500 1.583 0.083
SO Sulfur monoxide rOS 1.500 1.583 0.083
SO Sulfur monoxide rOS 1.500 1.583 0.083
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.810 0.082
CuO Copper Monoxide rCuO 1.724 1.807 0.082
C12H8 biphenylene rCC 1.432 1.514 0.082
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.858 0.082
HOCl hypochlorous acid rClO 1.691 1.772 0.081
ClF Chlorine monofluoride rFCl 1.628 1.709 0.081
CH2CHCl Ethene, chloro- rCCl 1.726 1.806 0.080
KF Potassium Fluoride rKF 2.171 2.250 0.079
C5H6S Thiophene, 3-methyl- rCS 1.714 1.793 0.079
MgS magnesium sulfide rMgS 2.143 2.221 0.079
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.876 0.078
CH3Cl Methyl chloride rCCl 1.785 1.863 0.078
PF5 Phosphorus pentafluoride rPF 1.577 1.655 0.078
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.812 0.077
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.881 0.077
SO Sulfur monoxide rOS 1.500 1.577 0.077
SO Sulfur monoxide rOS 1.500 1.577 0.077
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.795 0.077
Cl2O Dichlorine monoxide rClO 1.696 1.772 0.076
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.786 0.076
GaO Gallium monoxide rOGa 1.743 1.819 0.076
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.504 -0.076
C4H4S Thiophene rCS 1.714 1.790 0.076
LiCl- lithium chloride anion rLiCl 2.180 2.256 0.076
LiO lithium oxide rLiO 1.688 1.613 -0.075
CH2FCl fluorochloromethane rCCl 1.762 1.837 0.075
SiS silicon monosulfide rSiS 1.929 2.004 0.075
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.891 0.075
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.893 0.074
CH3CH2SH ethanethiol rCS 1.820 1.893 0.073
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.840 0.073
NaCl Sodium Chloride rNaCl 2.361 2.433 0.072
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.871 0.072
C3H7SH 1-Propanethiol rCS 1.820 1.892 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
BN boron nitride rBN 1.325 1.253 -0.072
BN boron nitride rBN 1.325 1.253 -0.072
BH3NH3 borane ammonia rBN 1.645 1.717 0.071
SiF4 Silicon tetrafluoride rSiF 1.554 1.625 0.071
SO+ sulfur monoxide cation rOS 1.424 1.494 0.070
C2 Carbon diatomic rCC 1.243 1.312 0.070
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.880 0.069
SeS Selenium monosulfide rSSe 2.037 2.106 0.069
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.876 0.069
BBr Boron monobromide rBBr 1.888 1.955 0.067
HCF Fluoromethylene rCH 1.138 1.071 -0.067
CH3SCH3 Dimethyl sulfide rCS 1.802 1.869 0.067
BeCl beryllium chloride rBeCl 1.797 1.864 0.067
MgCl2 Magnesium dichloride rMgCl 2.180 2.246 0.066
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.783 0.066
Si2 Silicon diatomic rSiSi 2.246 2.312 0.066
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.869 0.065
CHClCCl2 Trichloroethylene rCCl 1.720 1.785 0.065
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.875 0.065
OCS Carbonyl sulfide rCS 1.560 1.625 0.065
C2H5Br Ethyl bromide rCBr 1.950 2.015 0.065
CHF2Cl difluorochloromethane rCCl 1.747 1.812 0.065
HNO Nitrosyl hydride rNH 1.090 1.027 -0.064
CHClCCl2 Trichloroethylene rCCl 1.714 1.778 0.064
Cu2 Copper dimer rCuCu 2.220 2.156 -0.064
CH3COCl Acetyl Chloride rCCl 1.798 1.861 0.063
C2Cl2 dichloroacetylene rCC 1.246 1.183 -0.063
BC boron monocarbide rBC 1.491 1.429 -0.063
C3H6S Thietane rCS 1.847 1.909 0.062
ClCN chlorocyanogen rCCl 1.629 1.691 0.062
CH3Br methyl bromide rCBr 1.934 1.995 0.061
FNO3 Fluorine nitrate rNO 1.507 1.446 -0.061
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.322 -0.061
CH3SH Methanethiol rCS 1.818 1.878 0.060
Al2 Aluminum diatomic rAlAl 2.701 2.641 -0.060
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.825 0.060
CH2Cl2 Methylene chloride rCCl 1.772 1.831 0.059
C2H6O2S Dimethyl sulfone rCS 1.777 1.836 0.059
CHClCCl2 Trichloroethylene rCCl 1.712 1.771 0.059
CHCl3 Chloroform rCCl 1.762 1.820 0.058
C4H8S Thiophene, tetrahydro- rCS 1.835 1.893 0.058
MgO magnesium oxide rMgO 1.749 1.807 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
CH3CH2NH2 Ethylamine rNH 1.052 0.995 -0.057
CF2Cl2 difluorodichloromethane rCCl 1.744 1.801 0.057
CCl2O Phosgene rCCl 1.737 1.793 0.057
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
C6H6 Fulvene rCH 1.130 1.073 -0.057
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.075 -0.056
C3H8O2 1,3-Propanediol rCH 1.140 1.084 -0.056
CH3OCl methyl hypochlorite rCO 1.389 1.445 0.056
CCl4 Carbon tetrachloride rCCl 1.767 1.823 0.056
B3N3H6 borazine rHN 1.050 0.994 -0.056
C2Cl4 Tetrachloroethylene rCCl 1.718 1.773 0.055
HNO2 Nitrous acid rNO 1.442 1.387 -0.055
BrF3 Bromine trifluoride rFBr 1.721 1.776 0.055
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.904 0.055
AlF Aluminum monofluoride rAlF 1.654 1.709 0.055
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.072 -0.054
CF Fluoromethylidyne rCF 1.276 1.330 0.054
HCF Fluoromethylene rCF 1.305 1.359 0.054
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.852 0.053
Se2 Selenium diatomic rSeSe 2.166 2.219 0.053
HPO HPO rPO 1.512 1.565 0.053
NF nitrogen fluoride rNF 1.317 1.370 0.053
LiBr Lithium Bromide rLiBr 2.170 2.223 0.053
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
BO2 Boron dioxide rBO 1.265 1.213 -0.052
HCF Fluoromethylene rCF 1.305 1.357 0.052
BF Boron monofluoride rBF 1.267 1.318 0.052
HO2 Hydroperoxy radical rOO 1.331 1.382 0.052
C2H2O2 Ethanedial rCH 1.132 1.081 -0.051
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 0.997 -0.051
Si2H6 disilane rSiSi 2.320 2.371 0.051
C6H5NH2 aniline rCN 1.431 1.380 -0.051
N2O Nitrous oxide rNO 1.184 1.234 0.050
P2+ phosphorus dimer cation rPP 1.986 2.036 0.050
288 molecules.