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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 LSDA/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.227 4.799
C12H8 biphenylene rCC 1.370 2.888 1.518
H2ONH3 Water Ammonia Dimer rNH 2.983 1.671 -1.312
C12H8 biphenylene rCC 1.372 2.451 1.079
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.347 0.917
Ne2 Neon dimer rNeNe 3.100 2.359 -0.741
Mg2 Magnesium diatomic rMgMg 3.891 3.406 -0.485
Mg2 Magnesium diatomic rMgMg 3.891 3.406 -0.485
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
Al2 Aluminum diatomic rAlAl 2.701 3.113 0.412
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
C4H6O2 2,3-Butanedione rCH 1.114 1.520 0.406
C4H6O2 2,3-Butanedione rCH 1.114 1.518 0.404
C4H6O2 2,3-Butanedione rCH 1.114 1.518 0.404
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.515 0.402
C4H8O2 1,3-Dioxane rCH 1.095 1.425 0.330
HClO4 perchloric acid rOCl 1.641 1.947 0.306
ONNO NO dimer rNN 2.236 1.931 -0.305
ClFO3 Perchloryl fluoride rFCl 1.598 1.884 0.286
HClO4 perchloric acid rOCl 1.404 1.671 0.267
ClFO3 Perchloryl fluoride rClO 1.400 1.659 0.259
HClO4 perchloric acid rOCl 1.414 1.659 0.245
OClO Chlorine dioxide rClO 1.470 1.711 0.241
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.261 0.231
SOCl2 thionyl chloride rSCl 2.076 2.305 0.229
ClS2 Sulfur chloride rSCl 2.071 2.298 0.227
Cl2+ chlorine diatomic cation rClCl 1.892 2.110 0.219
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
CaCl calcium monochloride rClCa 2.437 2.652 0.215
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.291 0.215
S2Cl2 Disulfur dichloride rSCl 2.057 2.269 0.212
H2SO4 Sulfuric acid rSO 1.574 1.785 0.211
ClF3 Chlorine trifluoride rFCl 1.597 1.804 0.207
B2 Boron diatomic rBB 1.590 1.383 -0.207
SSO Disulfur monoxide rSS 1.884 2.080 0.196
SO3 Sulfur trioxide rSO 1.418 1.609 0.192
C2H6O2S Dimethyl sulfone rSO 1.431 1.623 0.192
Cl2 Chlorine diatomic rClCl 1.988 2.178 0.190
Cl2 Chlorine diatomic rClCl 1.988 2.178 0.190
NaK Sodium Potassium rNaK 3.589 3.401 -0.188
SF4 Sulfur tetrafluoride rSF 1.545 1.731 0.186
SCl2 Sulfur dichloride rSCl 2.014 2.198 0.184
SCl2 Sulfur dichloride rSCl 2.014 2.198 0.184
Cl3PO Phosphoryl chloride rPCl 1.989 2.173 0.184
F2SO Thionyl Fluoride rFS 1.585 1.769 0.184
Al2 Aluminum diatomic rAlAl 2.701 2.519 -0.183
SO2 Sulfur dioxide rSO 1.432 1.613 0.181
SCl sulfur monochloride rSCl 1.975 2.155 0.180
SCl sulfur monochloride rSCl 1.975 2.155 0.180
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.214 0.176
SO2F2 Sulfuryl fluoride rOS 1.405 1.579 0.174
SSO Disulfur monoxide rSO 1.456 1.630 0.174
H2SO4 Sulfuric acid rSO 1.422 1.595 0.173
H2S2 HSSH rSS 2.056 2.229 0.172
PCl5 Phosphorus pentachloride rPCl 2.020 2.192 0.172
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.655 0.170
PCl3 Phosphorus trichloride rPCl 2.043 2.212 0.169
CaH Calcium monohydride rHCa 2.003 2.171 0.169
CaH Calcium monohydride rHCa 2.003 2.171 0.169
BrF5 bromine pentafluoride rFBr 1.689 1.856 0.167
S2 Sulfur diatomic rSS 1.889 2.055 0.166
He2+ helium dimer cation rHeHe 1.081 1.245 0.165
BrCl Bromine monochloride rClBr 2.136 2.301 0.165
S2 Sulfur diatomic rSS 1.889 2.052 0.163
S8 Octasulfur rSS 2.059 2.222 0.163
F2SO Thionyl Fluoride rOS 1.413 1.575 0.162
P4 Phosphorus tetramer rPP 2.210 2.371 0.161
ClF3 Chlorine trifluoride rFCl 1.697 1.858 0.161
SF6 Sulfur Hexafluoride rSF 1.561 1.721 0.160
PCl phosphorus chloride rPCl 2.018 2.178 0.160
SO Sulfur monoxide rSO 1.481 1.639 0.158
SO Sulfur monoxide rSO 1.481 1.639 0.158
S2Cl2 Disulfur dichloride rSS 1.931 2.088 0.157
SO Sulfur monoxide rSO 1.481 1.638 0.157
SO Sulfur monoxide rSO 1.481 1.638 0.157
SO Sulfur monoxide rSO 1.481 1.638 0.157
SO Sulfur monoxide rSO 1.481 1.638 0.157
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
PF+ phosphorus monofluoride cation rFP 1.500 1.654 0.154
SOCl2 thionyl chloride rSO 1.443 1.597 0.154
SO2Cl2 Sulfuryl chloride rSO 1.443 1.596 0.153
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
CH3CH2O Ethoxy radical rCC 1.521 1.370 -0.151
S2+ sulfur dimer cation rSS 1.825 1.975 0.150
PCl phosphorus chloride rPCl 2.018 2.166 0.149
ClS2 Sulfur chloride rSS 1.906 2.053 0.147
Br2 Bromine diatomic rBrBr 2.281 2.428 0.147
SiCl Clorosilylidyne rSiCl 2.061 2.208 0.147
SF2 sulfur difluoride rSF 1.587 1.733 0.146
PO- phosphorus monoxide anion rOP 1.540 1.684 0.144
F3PO Phosphoryl fluoride rPF 1.524 1.668 0.144
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
BrF3 Bromine trifluoride rFBr 1.721 1.862 0.141
SO+ sulfur monoxide cation rOS 1.424 1.565 0.141
SO Sulfur monoxide rOS 1.500 1.639 0.139
SO Sulfur monoxide rOS 1.500 1.639 0.139
PO2 Phosphorus dioxide rPO 1.467 1.605 0.139
ClO Monochlorine monoxide rClO 1.596 1.734 0.138
SO Sulfur monoxide rOS 1.500 1.638 0.138
SO Sulfur monoxide rOS 1.500 1.638 0.138
SO Sulfur monoxide rOS 1.500 1.638 0.138
SO Sulfur monoxide rOS 1.500 1.638 0.138
PF3 Phosphorus trifluoride rPF 1.561 1.698 0.137
SiCl2 Dichlorosilylene rSiCl 2.076 2.212 0.136
PF5 Phosphorus pentafluoride rPF 1.534 1.667 0.133
CaF Calcuium monofluoride rFCa 1.967 2.100 0.133
HOCl hypochlorous acid rClO 1.691 1.823 0.132
Cl2O Dichlorine monoxide rClO 1.696 1.828 0.132
SF4 Sulfur tetrafluoride rSF 1.646 1.777 0.131
SF Monosulfur monofluoride rSF 1.599 1.730 0.130
ClNO2 Nitryl chloride rNCl 1.840 1.969 0.129
CCl2 dichloromethylene rCCl 1.711 1.840 0.129
ClF Chlorine monofluoride rFCl 1.628 1.757 0.129
AlCl Aluminum monochloride rAlCl 2.130 2.259 0.129
CCl carbon monochloride rCCl 1.649 1.778 0.129
NCl nitrogen monochloride rNCl 1.611 1.739 0.128
PF phosphorus monofluoride rPF 1.593 1.718 0.125
PS phosphorus sulfide rPS 1.900 2.025 0.125
PF phosphorus monofluoride rPF 1.593 1.716 0.124
SiH2Cl2 dichlorosilane rSiCl 2.033 2.156 0.123
PO Phosphorus monoxide rPO 1.476 1.598 0.122
PO Phosphorus monoxide rPO 1.476 1.598 0.122
SiHCl3 Trichlorosilane rSiCl 2.020 2.142 0.122
SiH3Cl chlorosilane rSiCl 2.051 2.173 0.122
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.148 0.122
Cl3PO Phosphoryl chloride rPO 1.455 1.576 0.121
Si2 Silicon diatomic rSiSi 2.246 2.365 0.119
F3PO Phosphoryl fluoride rPO 1.436 1.552 0.116
PBr3 Phosphorus tribromide rPBr 2.220 2.336 0.115
P2+ phosphorus dimer cation rPP 1.986 2.101 0.115
P2H4 H2PPH2 rPP 2.219 2.333 0.114
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.133 0.114
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.894 0.113
BrF5 bromine pentafluoride rFBr 1.774 1.887 0.113
SeS Selenium monosulfide rSSe 2.037 2.149 0.112
CuO Copper Monoxide rCuO 1.724 1.613 -0.112
CO Carbon monoxide rCO 1.128 1.239 0.111
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.914 0.111
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
NS Mononitrogen monosulfide rNS 1.497 1.605 0.108
SiF silicon monofluoride rSiF 1.604 1.713 0.108
PF5 Phosphorus pentafluoride rPF 1.577 1.682 0.105
SiH3F monofluorosilane rSiF 1.595 1.698 0.103
SiS silicon monosulfide rSiS 1.929 2.031 0.102
BrF3 Bromine trifluoride rFBr 1.810 1.912 0.102
Na2 Sodium diatomic rNaNa 3.079 2.980 -0.099
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.888 0.098
Se2 Selenium diatomic rSeSe 2.166 2.262 0.096
CuF Copper monofluoride rCuF 1.745 1.649 -0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
HPO HPO rPO 1.512 1.607 0.095
As4 Arsenic tetramer rAsAs 2.435 2.530 0.095
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.907 0.094
N2H4 Hydrazine rNN 1.446 1.353 -0.093
K2 Potassium dimer rKK 3.905 3.813 -0.092
Se2 Selenium diatomic rSeSe 2.166 2.258 0.092
SiF4 Silicon tetrafluoride rSiF 1.554 1.646 0.092
HOBr Hypobromous acid rBrO 1.834 1.926 0.092
HOBr Hypobromous acid rBrO 1.834 1.926 0.092
KCl Potassium Chloride rKCl 2.667 2.758 0.091
SeO2 Selenium dioxide rSeO 1.607 1.698 0.091
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.897 0.090
GeCl Germanium monochloride rClGe 2.164 2.253 0.090
AlCl3 Aluminum trichloride rAlCl 2.060 2.150 0.090
BrF Bromine monofluoride rFBr 1.759 1.848 0.089
SeO Selenium monoxide rSeO 1.639 1.729 0.089
SeO Selenium monoxide rSeO 1.639 1.729 0.089
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.491 -0.089
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.888 0.089
SiO Silicon monoxide rSiO 1.510 1.598 0.088
P2 Phosphorus diatomic rPP 1.893 1.981 0.088
P2 Phosphorus diatomic rPP 1.893 1.981 0.088
HPO HPO rPH 1.433 1.521 0.088
C2H6O2S Dimethyl sulfone rCS 1.777 1.865 0.088
CHF2Cl difluorochloromethane rCCl 1.747 1.834 0.087
CH3COCl Acetyl Chloride rCCl 1.798 1.884 0.086
C2 Carbon diatomic rCC 1.243 1.328 0.086
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.498 0.084
C2H4S Thiirane rCS 1.815 1.899 0.084
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.850 0.084
CH2FCl fluorochloromethane rCCl 1.762 1.846 0.084
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.863 0.083
MgCl magnesium monochloride rMgCl 2.199 2.281 0.082
AlS Aluminum sulfide rAlS 2.029 2.108 0.079
BCl boron monochloride rBCl 1.719 1.798 0.079
C2Cl2 dichloroacetylene rCCl 1.612 1.690 0.078
CH3CH2Cl Ethyl chloride rCCl 1.789 1.867 0.078
NS+ nitrogen sulfide cation rNS 1.440 1.518 0.078
AlH aluminum monohydride rAlH 1.648 1.724 0.076
AlN Aluminum nitride rNAl 1.786 1.711 -0.076
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.842 0.075
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.869 0.075
C6H5Cl chlorobenzene rCCl 1.725 1.800 0.075
NF3 Nitrogen trifluoride rNF 1.365 1.440 0.075
SiH+ silicon monohydride cation rHSi 1.504 1.578 0.074
CH3CHNOH Acetaldoxime rCC 1.550 1.476 -0.074
CF2Cl2 difluorodichloromethane rCCl 1.744 1.818 0.074
AlH+ aluminum monohydride cation rHAl 1.602 1.674 0.072
PCl5 Phosphorus pentachloride rPCl 2.214 2.286 0.072
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.888 0.072
N2F2 (Z)-Difluorodiazene rNF 1.384 1.456 0.072
FNO3 Fluorine nitrate rNO 1.507 1.579 0.072
GeCl2 Germanium dichloride rClGe 2.186 2.258 0.072
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.870 0.071
CH3NO3 Methyl nitrate rNO 1.402 1.473 0.071
AlF Aluminum monofluoride rAlF 1.654 1.725 0.071
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.864 0.071
CH3ONO Methyl nitrite rNO 1.398 1.469 0.071
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
SiH Silylidyne rSiH 1.520 1.590 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.846 0.070
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.780 0.070
CH3CH2SH ethanethiol rSH 1.322 1.392 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.860 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.835 0.070
CH2CHCl Ethene, chloro- rCCl 1.726 1.794 0.068
ClNO Nitrosyl chloride rNCl 1.975 2.043 0.068
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.872 0.068
PH phosphorus monohydride rHP 1.418 1.485 0.067
C4H4S Thiophene rCS 1.714 1.781 0.067
PN Phosphorus mononitride rPN 1.491 1.558 0.067
C5H6S Thiophene, 3-methyl- rCS 1.714 1.781 0.067
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.794 0.066
PH phosphorus monohydride rHP 1.418 1.484 0.066
NaOH sodium hydroxide rNaO 1.950 1.884 -0.066
C3H6S Thietane rCS 1.847 1.913 0.066
CH2Cl chloromethyl radical rCCl 1.691 1.757 0.066
PH phosphorus monohydride rHP 1.420 1.485 0.065
CCl2O Phosgene rCCl 1.737 1.802 0.065
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.783 0.065
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.486 0.065
CS carbon monosulfide rCS 1.535 1.600 0.065
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.863 0.065
CH2Cl chloromethyl radical rCCl 1.691 1.755 0.064
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.799 0.064
SiH2 silicon dihydride rSiH 1.514 1.579 0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.883 0.064
PH phosphorus monohydride rHP 1.420 1.484 0.064
CH3CH2SH ethanethiol rCS 1.820 1.884 0.064
SiH2 silicon dihydride rSiH 1.514 1.578 0.064
PH phosphorus monohydride rPH 1.422 1.485 0.063
AlO Aluminum monoxide rAlO 1.618 1.681 0.063
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.487 -0.063
HCl+ hydrogen chloride cation rHCl 1.315 1.377 0.063
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.874 0.063
CH3SH Methanethiol rSH 1.329 1.391 0.062
PH phosphorus monohydride rPH 1.422 1.484 0.062
F2O Difluorine monoxide rFO 1.405 1.467 0.062
H2S Hydrogen sulfide rSH 1.328 1.389 0.061
C5H10 2-Pentene, (E)- rCC 1.576 1.515 -0.061
C3H7SH 1-Propanethiol rCS 1.820 1.881 0.061
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.826 0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.813 0.061
C4F6 perfluorobutadiene rCC 1.488 1.427 -0.061
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.869 -0.061
C4F6 perfluorobutadiene rCC 1.488 1.428 -0.060
C6H5NH2 aniline rCN 1.431 1.371 -0.060
CF Fluoromethylidyne rCF 1.276 1.336 0.060
CHCl3 Chloroform rCCl 1.762 1.822 0.060
KF Potassium Fluoride rKF 2.171 2.231 0.060
CuH Copper monohydride rHCu 1.463 1.403 -0.059
CuH Copper monohydride rHCu 1.463 1.403 -0.059
HCF Fluoromethylene rCF 1.305 1.364 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH3Cl Methyl chloride rCCl 1.785 1.844 0.058
CCl4 Carbon tetrachloride rCCl 1.767 1.825 0.058
ArH+ Argon hydride cation rHAr 1.292 1.350 0.058
DS Mercapto-d rSD 1.341 1.398 0.058
GaCl Gallium monochloride rClGa 2.202 2.259 0.058
SH Mercapto radical rSH 1.341 1.398 0.057
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.821 0.057
CH3CHS Thioacetaldehyde rCS 1.610 1.667 0.057
HNO2 Nitrous acid rNO 1.442 1.499 0.057
C4H8S Thiophene, tetrahydro- rCS 1.835 1.892 0.057
CF2 Difluoromethylene rCF 1.297 1.354 0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.464 0.057
LiCl lithium chloride rLiCl 2.021 2.077 0.057
CHClCCl2 Trichloroethylene rCCl 1.720 1.776 0.056
CH2Cl2 Methylene chloride rCCl 1.772 1.828 0.056
H2S2 HSSH rSH 1.342 1.398 0.056
PH+ phosphorus monohydride cation rHP 1.435 1.491 0.055
HCl Hydrogen chloride rHCl 1.275 1.330 0.055
DCl Hydrochloric acid-d rDCl 1.275 1.330 0.055
C3H7SH 1-Propanethiol rSH 1.336 1.391 0.055
CH3SCH3 Dimethyl sulfide rCS 1.802 1.857 0.055
CH2PH H2CPH rPH 1.420 1.475 0.055
AlN Aluminum nitride rNAl 1.786 1.841 0.055
CH2PH H2CPH rPH 1.420 1.475 0.055
CH2O2 Dioxirane rOO 1.516 1.570 0.055
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.772 0.055
ClCN chlorocyanogen rCCl 1.629 1.684 0.055
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.864 0.054
HN3 hydrogen azide rNH 0.975 1.029 0.054
Na2Cl2 Disodium dichloride rNaCl 2.584 2.530 -0.054
NF nitrogen fluoride rNF 1.317 1.371 0.054
CHClCCl2 Trichloroethylene rCCl 1.714 1.767 0.053
CH3COF Acetyl fluoride rCF 1.348 1.401 0.053
H2O3 Hydrogen trioxide rOO 1.428 1.481 0.053
B2 Boron diatomic rBB 1.590 1.537 -0.053
B2 Boron diatomic rBB 1.590 1.537 -0.053
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.857 0.053
HF+ hydrogen fluoride cation rHF 1.014 1.067 0.053
FO Oxygen monofluoride rFO 1.354 1.407 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.488 -0.052
NO- nitric oxide anion rNO 1.258 1.310 0.052
NO- nitric oxide anion rNO 1.258 1.310 0.052
O2 Oxygen diatomic rOO 1.208 1.259 0.052
BF Boron monofluoride rBF 1.267 1.318 0.052
KH Potassium hydride rHK 2.243 2.294 0.051
SiN Silicon nitride rSiN 1.575 1.626 0.051
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.422 -0.050
Be2 Beryllium diatomic rBeBe 2.460 2.410 -0.050
AsF Arsenic monofluoride rFAs 1.736 1.786 0.050
CH3SH Methanethiol rCS 1.818 1.868 0.050
CHClCCl2 Trichloroethylene rCCl 1.712 1.762 0.050
326 molecules.