return to home page

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/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FO Oxygen monofluoride rFO 1.354 6.544 5.190
C12H8 biphenylene rCC 1.428 6.243 4.815
BrO Bromine monoxide rOBr 1.718 6.258 4.540
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
ClO Monochlorine monoxide rClO 1.596 5.720 4.124
ClO Monochlorine monoxide rClO 1.596 5.720 4.124
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
C5H6 1,3-Cyclopentadiene rCC 1.340 3.320 1.980
NCl nitrogen monochloride rNCl 1.611 3.440 1.829
C12H8 biphenylene rCC 1.370 2.888 1.518
ClFO3 Perchloryl fluoride rClO 1.400 2.511 1.111
HClO4 perchloric acid rOCl 1.414 2.498 1.084
C12H8 biphenylene rCC 1.372 2.444 1.072
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.376 0.946
HClO4 perchloric acid rOCl 1.404 2.238 0.834
SCl sulfur monochloride rSCl 1.975 2.694 0.719
SCl sulfur monochloride rSCl 1.975 2.694 0.719
Al2 Aluminum diatomic rAlAl 2.701 3.260 0.558
Be2 Beryllium diatomic rBeBe 2.460 1.905 -0.555
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.539 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
C5H6 1,3-Cyclopentadiene rCC 1.460 1.071 -0.389
Be2 Beryllium diatomic rBeBe 2.460 2.071 -0.389
PS phosphorus sulfide rPS 1.900 2.246 0.346
C4H8O2 1,3-Dioxane rCH 1.095 1.422 0.327
K2 Potassium dimer rKK 3.905 4.195 0.290
S2Cl2 Disulfur dichloride rSS 1.931 2.209 0.278
OClO Chlorine dioxide rClO 1.470 1.721 0.251
N2O3 Dinitrogen trioxide rNN 1.864 1.614 -0.250
NS Mononitrogen monosulfide rNS 1.497 1.742 0.245
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.730 0.245
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.263 0.233
B2 Boron diatomic rBB 1.590 1.359 -0.231
C2H6O2S Dimethyl sulfone rSO 1.431 1.653 0.222
PCl phosphorus chloride rPCl 2.018 2.238 0.220
KBr Potassium Bromide rKBr 2.821 3.031 0.210
Al2 Aluminum diatomic rAlAl 2.701 2.906 0.204
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.238 0.200
SCl2 Sulfur dichloride rSCl 2.014 2.213 0.199
SCl2 Sulfur dichloride rSCl 2.014 2.213 0.199
Cl2+ chlorine diatomic cation rClCl 1.892 2.091 0.199
Cl2 Chlorine diatomic rClCl 1.988 2.185 0.197
Cl2 Chlorine diatomic rClCl 1.988 2.185 0.197
H2S2 HSSH rSS 2.056 2.252 0.195
C5H6 1,3-Cyclopentadiene rCC 1.540 1.345 -0.195
PO Phosphorus monoxide rPO 1.476 1.670 0.194
PO Phosphorus monoxide rPO 1.476 1.670 0.194
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.017 0.193
P4 Phosphorus tetramer rPP 2.210 2.399 0.189
PCl phosphorus chloride rPCl 2.018 2.206 0.189
SOCl2 thionyl chloride rSCl 2.076 2.262 0.186
S8 Octasulfur rSS 2.059 2.240 0.181
SiCl Clorosilylidyne rSiCl 2.061 2.237 0.176
N2O4 Dinitrogen tetroxide rNN 1.782 1.608 -0.174
Cl3PO Phosphoryl chloride rPCl 1.989 2.160 0.171
PCl5 Phosphorus pentachloride rPCl 2.020 2.191 0.171
H2SO4 Sulfuric acid rSO 1.422 1.590 0.168
NO3 Nitrogen trioxide rNO 1.238 1.406 0.168
PCl3 Phosphorus trichloride rPCl 2.043 2.211 0.168
S2Cl2 Disulfur dichloride rSCl 2.057 2.224 0.167
SSO Disulfur monoxide rSS 1.884 2.049 0.165
GeCl Germanium monochloride rClGe 2.164 2.328 0.164
CCl carbon monochloride rCCl 1.649 1.811 0.162
SO2F2 Sulfuryl fluoride rOS 1.405 1.566 0.161
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.229 0.153
BrCl Bromine monochloride rClBr 2.136 2.288 0.152
Cu2 Copper dimer rCuCu 2.220 2.371 0.151
NCl nitrogen monochloride rNCl 1.611 1.760 0.149
KCl Potassium Chloride rKCl 2.667 2.812 0.146
CuO Copper Monoxide rCuO 1.724 1.869 0.145
PBr3 Phosphorus tribromide rPBr 2.220 2.365 0.145
SO2Cl2 Sulfuryl chloride rSO 1.443 1.586 0.143
GaCl Gallium monochloride rClGa 2.202 2.343 0.141
AlO Aluminum monoxide rAlO 1.618 1.758 0.140
I2 Iodine diatomic rII 2.665 2.805 0.140
SiCl2 Dichlorosilylene rSiCl 2.076 2.215 0.139
SiH3Cl chlorosilane rSiCl 2.051 2.188 0.137
ClF3 Chlorine trifluoride rFCl 1.697 1.833 0.136
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.939 0.135
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.914 0.133
SO3 Sulfur trioxide rSO 1.418 1.551 0.133
Li2 Lithium diatomic rLiLi 2.673 2.806 0.133
Li2 Lithium diatomic rLiLi 2.673 2.806 0.133
B2 Boron diatomic rBB 1.590 1.722 0.132
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
S2 Sulfur diatomic rSS 1.889 2.020 0.130
AlCl Aluminum monochloride rAlCl 2.130 2.260 0.130
CO Carbon monoxide rCO 1.128 1.257 0.129
S2 Sulfur diatomic rSS 1.889 2.017 0.128
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
IBr Iodine monobromide rBrI 2.469 2.595 0.126
SO2F2 Sulfuryl fluoride rFS 1.530 1.655 0.125
F2SO Thionyl Fluoride rOS 1.413 1.537 0.124
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
P2H4 H2PPH2 rPP 2.219 2.342 0.123
HClO4 perchloric acid rOCl 1.641 1.764 0.123
CaCl calcium monochloride rClCa 2.437 2.557 0.121
BCl boron monochloride rBCl 1.719 1.840 0.121
AlS Aluminum sulfide rAlS 2.029 2.149 0.120
SiHCl3 Trichlorosilane rSiCl 2.020 2.140 0.120
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.910 0.120
SOCl2 thionyl chloride rSO 1.443 1.562 0.119
NaLi lithium sodium rLiNa 2.889 3.007 0.118
BrF5 bromine pentafluoride rFBr 1.689 1.807 0.118
Br2 Bromine diatomic rBrBr 2.281 2.399 0.118
SF5Cl sulfur chloropentafluoride rFS 1.576 1.693 0.117
GeCl2 Germanium dichloride rClGe 2.186 2.302 0.116
Si2 Silicon diatomic rSiSi 2.246 2.132 -0.114
SF6 Sulfur Hexafluoride rSF 1.561 1.675 0.114
KF Potassium Fluoride rKF 2.171 2.285 0.114
SF4 Sulfur tetrafluoride rSF 1.646 1.759 0.113
CP Carbon monophosphide rCP 1.562 1.673 0.111
ClFO3 Perchloryl fluoride rFCl 1.598 1.706 0.108
GaO Gallium monoxide rOGa 1.743 1.851 0.108
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.127 0.108
CCl2 dichloromethylene rCCl 1.711 1.819 0.108
PF phosphorus monofluoride rPF 1.593 1.700 0.107
PF+ phosphorus monofluoride cation rFP 1.500 1.607 0.107
CH2Cl chloromethyl radical rCCl 1.691 1.797 0.106
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.886 0.106
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
AlN Aluminum nitride rNAl 1.786 1.892 0.105
SF4 Sulfur tetrafluoride rSF 1.545 1.650 0.105
KH Potassium hydride rHK 2.243 2.346 0.104
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.916 0.103
SSO Disulfur monoxide rSO 1.456 1.559 0.103
LiBr Lithium Bromide rLiBr 2.170 2.273 0.103
SF Monosulfur monofluoride rSF 1.599 1.702 0.103
PCl5 Phosphorus pentachloride rPCl 2.214 2.317 0.103
CH2Cl chloromethyl radical rCCl 1.691 1.793 0.102
SO2 Sulfur dioxide rSO 1.432 1.534 0.102
F2SO Thionyl Fluoride rFS 1.585 1.687 0.102
PF phosphorus monofluoride rPF 1.593 1.694 0.101
SF2 sulfur difluoride rSF 1.587 1.688 0.100
MgCl magnesium monochloride rMgCl 2.199 2.298 0.099
BBr Boron monobromide rBBr 1.888 1.987 0.099
PO2 Phosphorus dioxide rPO 1.467 1.566 0.099
C12H8 biphenylene rCC 1.524 1.425 -0.099
CH3CH2Cl Ethyl chloride rCCl 1.789 1.886 0.098
SiF silicon monofluoride rSiF 1.604 1.700 0.096
PF3 Phosphorus trifluoride rPF 1.561 1.657 0.096
F3PO Phosphoryl fluoride rPF 1.524 1.619 0.095
NaBr Sodium Bromide rNaBr 2.502 2.596 0.094
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.901 0.094
NaK Sodium Potassium rNaK 3.589 3.683 0.094
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.887 0.093
SeS Selenium monosulfide rSSe 2.037 2.129 0.092
PF5 Phosphorus pentafluoride rPF 1.534 1.625 0.091
F3PO Phosphoryl fluoride rPO 1.436 1.527 0.091
C2H4S Thiirane rCS 1.815 1.906 0.091
S2+ sulfur dimer cation rSS 1.825 1.916 0.091
B2 Boron diatomic rBB 1.590 1.680 0.090
B2 Boron diatomic rBB 1.590 1.680 0.090
SiH3F monofluorosilane rSiF 1.595 1.684 0.090
H2SO4 Sulfuric acid rSO 1.574 1.663 0.089
Cl3PO Phosphoryl chloride rPO 1.455 1.544 0.089
SiF2 Silicon difluoride rFSi 1.590 1.678 0.088
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.881 0.088
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.877 0.087
LiCl lithium chloride rLiCl 2.021 2.108 0.087
BeCl2 Beryllium chloride rBeCl 1.750 1.836 0.086
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.852 0.086
C2Cl2 dichloroacetylene rCCl 1.612 1.697 0.085
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.813 0.085
AlCl3 Aluminum trichloride rAlCl 2.060 2.145 0.085
C6H5Cl chlorobenzene rCCl 1.725 1.810 0.085
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.860 0.084
C12H8 biphenylene rCC 1.432 1.516 0.084
As4 Arsenic tetramer rAsAs 2.435 2.518 0.083
CH3CH2O Ethoxy radical rCC 1.521 1.438 -0.083
HOCl hypochlorous acid rClO 1.691 1.773 0.082
CH2CHCl Ethene, chloro- rCCl 1.726 1.807 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
PO- phosphorus monoxide anion rOP 1.540 1.621 0.081
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.798 0.080
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.790 0.080
GeF Germanium monofluoride rFGe 1.745 1.825 0.079
CH3Cl Methyl chloride rCCl 1.785 1.865 0.079
CuF Copper monofluoride rCuF 1.745 1.824 0.079
MgS magnesium sulfide rMgS 2.143 2.221 0.079
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.814 0.079
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.876 0.078
Cl2O Dichlorine monoxide rClO 1.696 1.774 0.078
CuH Copper monohydride rHCu 1.463 1.540 0.078
CuH Copper monohydride rHCu 1.463 1.540 0.078
PF5 Phosphorus pentafluoride rPF 1.577 1.654 0.077
SO Sulfur monoxide rSO 1.481 1.558 0.076
SO Sulfur monoxide rSO 1.481 1.558 0.076
BH3NH3 borane ammonia rBN 1.645 1.720 0.075
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.874 0.075
HCNO fulminic acid rNO 1.199 1.274 0.075
CH3S thiomethoxy rCS 1.791 1.865 0.074
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.841 0.074
Si2 Silicon diatomic rSiSi 2.246 2.320 0.074
CH2FCl fluorochloromethane rCCl 1.762 1.834 0.072
N2O Nitrous oxide rNO 1.184 1.256 0.072
ZnS Zinc sulfide rSZn 2.046 2.117 0.071
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.874 0.070
CHClCCl2 Trichloroethylene rCCl 1.720 1.790 0.070
BrF3 Bromine trifluoride rFBr 1.721 1.791 0.070
C2H5Br Ethyl bromide rCBr 1.950 2.019 0.069
BF Boron monofluoride rBF 1.267 1.336 0.069
CaH Calcium monohydride rHCa 2.003 2.071 0.069
C5H6S Thiophene, 3-methyl- rCS 1.714 1.782 0.068
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.786 0.068
MgCl2 Magnesium dichloride rMgCl 2.180 2.248 0.068
CH3COCl Acetyl Chloride rCCl 1.798 1.866 0.068
CHClCCl2 Trichloroethylene rCCl 1.714 1.782 0.068
SiF4 Silicon tetrafluoride rSiF 1.554 1.622 0.068
BeCl beryllium chloride rBeCl 1.797 1.865 0.068
Se2 Selenium diatomic rSeSe 2.166 2.234 0.068
Se2 Selenium diatomic rSeSe 2.166 2.234 0.068
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.832 0.067
BrF3 Bromine trifluoride rFBr 1.810 1.877 0.067
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.885 0.066
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.882 0.066
BrF5 bromine pentafluoride rFBr 1.774 1.840 0.066
F3NO Nitrogen trifluoride oxide rNO 1.158 1.223 0.065
C3H7SH 1-Propanethiol rCS 1.820 1.885 0.065
CH3CH2SH ethanethiol rCS 1.820 1.885 0.065
LiO lithium oxide rLiO 1.688 1.623 -0.065
Si2H6 disilane rSiSi 2.320 2.385 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
SiS silicon monosulfide rSiS 1.929 1.994 0.064
HCF Fluoromethylene rCH 1.138 1.074 -0.064
AlF Aluminum monofluoride rAlF 1.654 1.718 0.064
CH3Br methyl bromide rCBr 1.934 1.998 0.064
C4H4S Thiophene rCS 1.714 1.778 0.064
MgO magnesium oxide rMgO 1.749 1.813 0.064
CHClCCl2 Trichloroethylene rCCl 1.712 1.775 0.063
CCl2O Phosgene rCCl 1.737 1.800 0.063
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.874 0.063
CHF2Cl difluorochloromethane rCCl 1.747 1.810 0.063
CF Fluoromethylidyne rCF 1.276 1.338 0.062
C2Cl4 Tetrachloroethylene rCCl 1.718 1.780 0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
CH3OCl methyl hypochlorite rCO 1.389 1.450 0.061
HNO Nitrosyl hydride rNH 1.090 1.029 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
NF nitrogen fluoride rNF 1.317 1.378 0.061
CH2Cl2 Methylene chloride rCCl 1.772 1.833 0.061
CH3SCH3 Dimethyl sulfide rCS 1.802 1.863 0.061
FNO3 Fluorine nitrate rNO 1.507 1.446 -0.061
CF2Cl2 difluorodichloromethane rCCl 1.744 1.804 0.060
BrF Bromine monofluoride rFBr 1.759 1.819 0.060
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.864 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
CHCl3 Chloroform rCCl 1.762 1.822 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
C2Cl2 dichloroacetylene rCC 1.246 1.187 -0.059
AsF Arsenic monofluoride rFAs 1.736 1.795 0.059
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.869 0.059
SO Sulfur monoxide rOS 1.500 1.558 0.057
SO Sulfur monoxide rOS 1.500 1.558 0.057
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.074 -0.057
C2H3Br vinyl bromide rCBr 1.884 1.941 0.057
C3H8O2 1,3-Propanediol rCH 1.140 1.083 -0.057
CCl4 Carbon tetrachloride rCCl 1.767 1.824 0.057
C6H6 Fulvene rCH 1.130 1.074 -0.056
C2H6O2S Dimethyl sulfone rCS 1.777 1.833 0.056
C3H6S Thietane rCS 1.847 1.903 0.056
ClCN chlorocyanogen rCCl 1.629 1.684 0.055
B3N3H6 borazine rHN 1.050 0.995 -0.055
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.072 -0.054
GaF Gallium monofluoride rFGa 1.774 1.829 0.054
NaCl Sodium Chloride rNaCl 2.361 2.415 0.054
CH3CH2NH2 Ethylamine rNH 1.052 0.998 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
CH3SH Methanethiol rCS 1.818 1.871 0.053
C4H6 1-Methylcyclopropene rCC 1.476 1.529 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
HNO2 Nitrous acid rNO 1.442 1.390 -0.052
AsF Arsenic monofluoride rFAs 1.736 1.788 0.052
C4H8S Thiophene, tetrahydro- rCS 1.835 1.886 0.051
CH3I methyl iodide rCI 2.136 2.186 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
282 molecules.