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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.232 4.804
C12H8 biphenylene rCC 1.370 2.885 1.515
H2ONH3 Water Ammonia Dimer rNH 2.983 1.666 -1.317
C12H8 biphenylene rCC 1.372 2.449 1.077
K2 Potassium dimer rKK 3.905 2.909 -0.997
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.343 0.913
Mg2 Magnesium diatomic rMgMg 3.891 3.186 -0.704
NaK Sodium Potassium rNaK 3.589 2.885 -0.704
Mg2 Magnesium diatomic rMgMg 3.891 3.347 -0.543
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
C4H6O2 2,3-Butanedione rCH 1.114 1.535 0.421
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
C4H6O2 2,3-Butanedione rCH 1.114 1.523 0.409
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
ONNO NO dimer rNN 2.236 1.890 -0.346
C4H8O2 1,3-Dioxane rCH 1.095 1.428 0.333
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.328
CuCl Copper monochloride rCuCl 2.051 2.327 0.275
SOCl2 thionyl chloride rSCl 2.076 2.346 0.270
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.336 0.260
ClS2 Sulfur chloride rSCl 2.071 2.322 0.251
SSO Disulfur monoxide rSS 1.884 2.121 0.237
S2Cl2 Disulfur dichloride rSCl 2.057 2.293 0.236
ClFO3 Perchloryl fluoride rFCl 1.598 1.826 0.228
OClO Chlorine dioxide rClO 1.470 1.696 0.226
ClFO3 Perchloryl fluoride rClO 1.400 1.621 0.221
Cl2 Chlorine diatomic rClCl 1.988 2.206 0.218
SCl2 Sulfur dichloride rSCl 2.014 2.226 0.212
Al2 Aluminum diatomic rAlAl 2.701 2.490 -0.211
SCl sulfur monochloride rSCl 1.975 2.186 0.211
Si2 Silicon diatomic rSiSi 2.246 2.036 -0.210
B2 Boron diatomic rBB 1.590 1.381 -0.209
P4 Phosphorus tetramer rPP 2.210 2.416 0.206
CaCl calcium monochloride rClCa 2.437 2.643 0.206
H2S2 HSSH rSS 2.056 2.260 0.203
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.239 0.201
Cl3PO Phosphoryl chloride rPCl 1.989 2.190 0.201
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.197
S8 Octasulfur rSS 2.059 2.244 0.185
PCl3 Phosphorus trichloride rPCl 2.043 2.226 0.183
BrCl Bromine monochloride rClBr 2.136 2.319 0.183
S2 Sulfur diatomic rSS 1.889 2.072 0.183
CuF Copper monofluoride rCuF 1.745 1.564 -0.181
PCl phosphorus chloride rPCl 2.018 2.198 0.180
PCl5 Phosphorus pentachloride rPCl 2.020 2.198 0.178
S2Cl2 Disulfur dichloride rSS 1.931 2.108 0.177
ZnS Zinc sulfide rSZn 2.046 1.871 -0.176
NCl nitrogen monochloride rNCl 1.611 1.786 0.175
CaH Calcium monohydride rHCa 2.003 2.177 0.174
CaH Calcium monohydride rHCa 2.003 2.177 0.174
He2+ helium dimer cation rHeHe 1.081 1.254 0.173
IBr Iodine monobromide rBrI 2.469 2.637 0.168
ClS2 Sulfur chloride rSS 1.906 2.071 0.165
Br2 Bromine diatomic rBrBr 2.281 2.438 0.157
CCl carbon monochloride rCCl 1.649 1.806 0.157
SO3 Sulfur trioxide rSO 1.418 1.573 0.156
CHF2Cl difluorochloromethane rCCl 1.747 1.903 0.156
CCl2 dichloromethylene rCCl 1.711 1.865 0.154
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
ClNO2 Nitryl chloride rNCl 1.840 1.989 0.149
C2H6O2S Dimethyl sulfone rSO 1.431 1.579 0.148
SSO Disulfur monoxide rSO 1.456 1.603 0.147
P2H4 H2PPH2 rPP 2.219 2.364 0.145
CH3CH2O Ethoxy radical rCC 1.521 1.376 -0.145
SeS Selenium monosulfide rSSe 2.037 2.181 0.145
H2SO4 Sulfuric acid rSO 1.574 1.718 0.144
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
ClF3 Chlorine trifluoride rFCl 1.697 1.839 0.142
SiCl Clorosilylidyne rSiCl 2.061 2.202 0.141
ClO Monochlorine monoxide rClO 1.596 1.736 0.140
CH3COCl Acetyl Chloride rCCl 1.798 1.937 0.139
H2SO4 Sulfuric acid rSO 1.422 1.561 0.139
CuO Copper Monoxide rCuO 1.724 1.588 -0.137
CH2FCl fluorochloromethane rCCl 1.762 1.896 0.134
SF4 Sulfur tetrafluoride rSF 1.545 1.678 0.133
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.617 0.132
SiCl2 Dichlorosilylene rSiCl 2.076 2.205 0.129
SOCl2 thionyl chloride rSO 1.443 1.572 0.129
Se2 Selenium diatomic rSeSe 2.166 2.294 0.128
HOCl hypochlorous acid rClO 1.691 1.818 0.127
PS phosphorus sulfide rPS 1.900 2.027 0.127
Cl2O Dichlorine monoxide rClO 1.696 1.820 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
Si2 Silicon diatomic rSiSi 2.246 2.369 0.123
SO2Cl2 Sulfuryl chloride rSO 1.443 1.565 0.122
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.872 0.120
SiH3Cl chlorosilane rSiCl 2.051 2.166 0.115
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.896 0.115
PO2 Phosphorus dioxide rPO 1.467 1.581 0.114
FO2 Dioxygen monofluoride rOO 1.200 1.313 0.113
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.527 0.113
CF2Cl2 difluorodichloromethane rCCl 1.744 1.857 0.113
SiH2Cl2 dichlorosilane rSiCl 2.033 2.146 0.113
ClF Chlorine monofluoride rFCl 1.628 1.741 0.113
CO Carbon monoxide rCO 1.128 1.240 0.112
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.911 0.112
CaF Calcuium monofluoride rFCa 1.967 2.079 0.112
BrF3 Bromine trifluoride rFBr 1.721 1.832 0.111
NS Mononitrogen monosulfide rNS 1.497 1.606 0.109
SiHCl3 Trichlorosilane rSiCl 2.020 2.128 0.108
SF2 sulfur difluoride rSF 1.587 1.696 0.108
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.822 -0.108
AlN Aluminum nitride rNAl 1.786 1.679 -0.107
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.825 -0.105
PO Phosphorus monoxide rPO 1.476 1.580 0.104
BrF5 bromine pentafluoride rFBr 1.689 1.793 0.104
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.909 0.102
CuH Copper monohydride rHCu 1.463 1.362 -0.100
CuH Copper monohydride rHCu 1.463 1.362 -0.100
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.890 0.100
NaOH sodium hydroxide rNaO 1.950 1.851 -0.099
O2 Oxygen diatomic rOO 1.208 1.306 0.099
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.901 0.098
Cl3PO Phosphoryl chloride rPO 1.455 1.552 0.097
OH- hydroxide anion rOH 0.964 1.061 0.097
SF6 Sulfur Hexafluoride rSF 1.561 1.658 0.097
CH3NO3 Methyl nitrate rNO 1.402 1.499 0.097
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.877 0.097
CH3ONO Methyl nitrite rNO 1.398 1.495 0.097
C2H4S Thiirane rCS 1.815 1.911 0.096
SF Monosulfur monofluoride rSF 1.599 1.696 0.096
PF5 Phosphorus pentafluoride rPF 1.534 1.630 0.096
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.114 0.095
CCl2O Phosgene rCCl 1.737 1.831 0.095
O2 Oxygen diatomic rOO 1.208 1.302 0.094
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.487 -0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
CH3CH2Cl Ethyl chloride rCCl 1.789 1.881 0.092
SiS silicon monosulfide rSiS 1.929 2.021 0.092
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.904 0.091
C2H6O2S Dimethyl sulfone rCS 1.777 1.868 0.091
F3PO Phosphoryl fluoride rPO 1.436 1.526 0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.090
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.856 0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
HPO HPO rPH 1.433 1.522 0.089
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.883 0.089
FO2 Dioxygen monofluoride rFO 1.649 1.561 -0.088
F3PO Phosphoryl fluoride rPF 1.524 1.612 0.088
O3 Ozone rOO 1.278 1.366 0.088
FNO3 Fluorine nitrate rNO 1.507 1.595 0.088
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.493 0.086
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.877 0.084
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.874 0.084
NO- nitric oxide anion rNO 1.258 1.341 0.083
NO- nitric oxide anion rNO 1.258 1.341 0.083
NF3 Nitrogen trifluoride rNF 1.365 1.448 0.083
CH2CHCl Ethene, chloro- rCCl 1.726 1.809 0.083
PF3 Phosphorus trifluoride rPF 1.561 1.644 0.083
AlCl3 Aluminum trichloride rAlCl 2.060 2.143 0.083
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.858 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.879 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.080
MgCl magnesium monochloride rMgCl 2.199 2.279 0.080
KBr Potassium Bromide rKBr 2.821 2.901 0.080
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.808 0.080
SF4 Sulfur tetrafluoride rSF 1.646 1.725 0.079
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.814 0.079
PF phosphorus monofluoride rPF 1.593 1.671 0.079
P2 Phosphorus diatomic rPP 1.893 1.972 0.078
ClNO Nitrosyl chloride rNCl 1.975 2.053 0.078
CH3Cl Methyl chloride rCCl 1.785 1.864 0.078
C6H5Cl chlorobenzene rCCl 1.725 1.803 0.078
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.796 0.078
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.894 0.078
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.841 0.077
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.786 0.076
C3H6S Thietane rCS 1.847 1.922 0.075
AlS Aluminum sulfide rAlS 2.029 2.104 0.075
C2Cl2 dichloroacetylene rCCl 1.612 1.687 0.075
HNO2 Nitrous acid rNO 1.442 1.517 0.075
HO2 Hydroperoxy radical rOO 1.331 1.405 0.074
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.841 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
HNO3 Nitric acid rNO 1.406 1.480 0.074
NaF sodium fluoride rNaF 1.926 1.853 -0.073
PCl5 Phosphorus pentachloride rPCl 2.214 2.287 0.073
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.877 0.073
HPO HPO rPO 1.512 1.584 0.072
OH+ hydoxyl cation rHO 1.029 1.100 0.071
OH+ hydoxyl cation rHO 1.029 1.100 0.071
BrF3 Bromine trifluoride rFBr 1.810 1.881 0.071
SiO Silicon monoxide rSiO 1.510 1.580 0.071
C4H4S Thiophene rCS 1.714 1.785 0.071
C5H6S Thiophene, 3-methyl- rCS 1.714 1.784 0.070
HF+ hydrogen fluoride cation rHF 1.014 1.084 0.070
CH2Cl2 Methylene chloride rCCl 1.772 1.841 0.069
C6H5NH2 aniline rCN 1.431 1.362 -0.069
CH3CHNOH Acetaldoxime rCC 1.550 1.481 -0.069
CH3CH2SH ethanethiol rCS 1.820 1.888 0.068
C3H3NO Isoxazole rNO 1.399 1.467 0.068
AlH aluminum monohydride rAlH 1.648 1.716 0.068
MgF2 Magnesium fluoride rFMg 1.770 1.703 -0.067
CHCl3 Chloroform rCCl 1.762 1.829 0.067
CH3CH2SH ethanethiol rSH 1.322 1.389 0.067
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.483 -0.067
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.866 0.067
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.886 0.067
C4F6 perfluorobutadiene rCC 1.488 1.421 -0.067
SeO Selenium monoxide rSeO 1.639 1.706 0.067
BrF Bromine monofluoride rFBr 1.759 1.825 0.067
PN Phosphorus mononitride rPN 1.491 1.557 0.066
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.022 0.066
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.783 0.066
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.876 0.065
NF nitrogen fluoride rNF 1.317 1.382 0.065
CH3SCH3 Dimethyl sulfide rCS 1.802 1.867 0.065
C3H7SH 1-Propanethiol rCS 1.820 1.885 0.065
BrF5 bromine pentafluoride rFBr 1.774 1.839 0.065
KCl Potassium Chloride rKCl 2.667 2.731 0.065
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.468 0.065
BCl boron monochloride rBCl 1.719 1.784 0.064
HN3 hydrogen azide rNH 0.975 1.039 0.064
N2F2 (Z)-Difluorodiazene rNF 1.384 1.448 0.064
CHClCCl2 Trichloroethylene rCCl 1.714 1.778 0.064
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.867 0.063
CH2O2 Dioxirane rCO 1.388 1.451 0.063
C4H8S Thiophene, tetrahydro- rCS 1.835 1.898 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
ArH+ Argon hydride cation rHAr 1.292 1.354 0.062
C4H5NO 3-Methylisoxazole rNO 1.403 1.465 0.062
SeO2 Selenium dioxide rSeO 1.607 1.668 0.061
C4F6 perfluorobutadiene rCC 1.488 1.427 -0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
PH phosphorus monohydride rHP 1.418 1.479 0.061
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.482 0.061
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.871 0.061
CH3OCl methyl hypochlorite rCO 1.389 1.450 0.061
F2O Difluorine monoxide rFO 1.405 1.466 0.061
CS carbon monosulfide rCS 1.535 1.596 0.061
HOBr Hypobromous acid rBrO 1.834 1.895 0.061
SiH Silylidyne rSiH 1.520 1.580 0.060
FO Oxygen monofluoride rFO 1.354 1.414 0.060
SiH3F monofluorosilane rSiF 1.595 1.655 0.060
CHClCCl2 Trichloroethylene rCCl 1.720 1.780 0.060
H2O2 Hydrogen peroxide rOH 0.950 1.010 0.060
CH3SH Methanethiol rCS 1.818 1.877 0.059
CCl4 Carbon tetrachloride rCCl 1.767 1.826 0.059
CH3SH Methanethiol rSH 1.329 1.388 0.059
PH phosphorus monohydride rHP 1.420 1.479 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.059
B2Cl4 Diboron tetrachloride rBB 1.702 1.643 -0.059
HCO Formyl radical rCH 1.080 1.138 0.058
NH Imidogen rHN 1.034 1.092 0.058
H2S Hydrogen sulfide rSH 1.328 1.386 0.058
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.414 -0.058
Na2Cl2 Disodium dichloride rNaCl 2.584 2.526 -0.058
HF Hydrogen fluoride rHF 0.917 0.974 0.058
OH Hydroxyl radical rOH 0.970 1.027 0.057
HOF Hypofluorous acid rOH 0.960 1.017 0.057
DO Hydroxyl-d rDO 0.970 1.027 0.057
DF Hydrofluoric acid-d rDF 0.917 0.974 0.057
NF nitrogen fluoride rNF 1.317 1.374 0.057
PH phosphorus monohydride rPH 1.422 1.479 0.057
C2H4O Ethylene oxide rCO 1.425 1.481 0.056
SiH2 silicon dihydride rSiH 1.514 1.570 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
ZnH2 Zinc hydride rHZn 1.535 1.479 -0.056
NH Imidogen rNH 1.036 1.092 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
LiCl lithium chloride rLiCl 2.021 2.076 0.055
KH Potassium hydride rHK 2.243 2.297 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
HOCl hypochlorous acid rOH 0.964 1.018 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
CHClCCl2 Trichloroethylene rCCl 1.712 1.766 0.054
HOBr Hypobromous acid rOH 0.961 1.015 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
NO2 Nitrogen dioxide rNO 1.193 1.247 0.054
C2F6 hexafluoroethane rCC 1.560 1.506 -0.054
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.277 0.054
N2H4 Hydrazine rNN 1.446 1.392 -0.054
H2O3 Hydrogen trioxide rOH 0.963 1.017 0.054
LiOH lithium hydroxide rLiO 1.582 1.528 -0.053
DS Mercapto-d rSD 1.341 1.394 0.053
CH3S thiomethoxy rCS 1.791 1.844 0.053
SH Mercapto radical rSH 1.341 1.394 0.053
FNO Nitrosyl fluoride rNO 1.136 1.189 0.053
C6H5NO2 Nitrobenzene rNO 1.223 1.276 0.053
NH Imidogen rHN 1.034 1.087 0.053
HNO2 Nitrous acid rOH 0.959 1.012 0.053
ClCN chlorocyanogen rCCl 1.629 1.682 0.053
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.487 -0.053
C3H7SH 1-Propanethiol rSH 1.336 1.388 0.052
HNO3 Nitric acid rOH 0.964 1.016 0.052
HCl Hydrogen chloride rHCl 1.275 1.327 0.052
DCl Hydrochloric acid-d rDCl 1.275 1.327 0.052
CH3CHS Thioacetaldehyde rCS 1.610 1.662 0.052
NO3 Nitrogen trioxide rNO 1.238 1.290 0.052
HO2 Hydroperoxy radical rOH 0.971 1.023 0.052
HOBr Hypobromous acid rOH 0.961 1.013 0.052
NH+ imidogen cation rHN 1.070 1.122 0.052
PO- phosphorus monoxide anion rOP 1.540 1.592 0.052
C3H6O Propylene oxide rCO 1.436 1.487 0.051
MgS magnesium sulfide rMgS 2.143 2.194 0.051
H2S2 HSSH rSH 1.342 1.393 0.051
C3H8O2 1,3-Propanediol rCO 1.410 1.461 0.051
NH Imidogen rNH 1.036 1.087 0.051
LiH Lithium Hydride rLiH 1.595 1.646 0.051
C2H6O2 1,2-Ethanediol rOH 0.950 1.001 0.051
SeO Selenium monoxide rSeO 1.639 1.690 0.051
B2F4 Diboron tetrafluoride rBB 1.720 1.669 -0.051
CH2PH H2CPH rPH 1.420 1.471 0.051
NF2 Difluoroamino radical rNF 1.370 1.420 0.050
SiF4 Silicon tetrafluoride rSiF 1.554 1.604 0.050
GaH Gallium monohydride rHGa 1.663 1.713 0.050
320 molecules.