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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 CISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.585 2.125
Mg2 Magnesium diatomic rMgMg 3.891 5.712 1.822
CH3CH2SH ethanethiol rCH 1.095 1.907 0.812
Ar2 Argon dimer rArAr 3.758 4.445 0.687
C3H6O 2-Propen-1-ol rOH 0.960 1.505 0.545
Al2 Aluminum diatomic rAlAl 2.701 3.240 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.547 0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
Be2 Beryllium diatomic rBeBe 2.460 2.062 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
CH3CH2SH ethanethiol rCC 1.528 1.907 0.379
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.418 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.448 0.361
C3H3NO Oxazole rCH 1.075 1.421 0.346
C4H8O2 1,3-Dioxane rCH 1.095 1.436 0.341
HClO4 perchloric acid rOCl 1.404 1.743 0.339
HClO4 perchloric acid rOCl 1.414 1.742 0.328
K2 Potassium dimer rKK 3.905 4.223 0.318
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
Cl2+ chlorine diatomic cation rClCl 1.892 2.160 0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.527 -0.269
ClF3 Chlorine trifluoride rFCl 1.597 1.857 0.260
ClF3 Chlorine trifluoride rFCl 1.597 1.857 0.260
Cl2 Chlorine diatomic rClCl 1.988 2.245 0.257
SOCl2 thionyl chloride rSCl 2.076 2.321 0.245
SCl sulfur monochloride rSCl 1.975 2.211 0.236
SCl sulfur monochloride rSCl 1.975 2.211 0.236
BrCl Bromine monochloride rClBr 2.136 2.371 0.235
SCl2 Sulfur dichloride rSCl 2.014 2.246 0.232
SCl2 Sulfur dichloride rSCl 2.014 2.246 0.232
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.258 0.228
Br2 Bromine diatomic rBrBr 2.281 2.501 0.220
NCl nitrogen monochloride rNCl 1.611 1.829 0.218
LiK Lithium Potassium rLiK 3.270 3.481 0.211
CaH Calcium monohydride rHCa 2.003 2.212 0.210
PCl phosphorus chloride rPCl 2.018 2.222 0.204
S2 Sulfur diatomic rSS 1.889 2.093 0.204
KCl Potassium Chloride rKCl 2.667 2.862 0.196
AlCl Aluminum monochloride rAlCl 2.130 2.312 0.182
SO2F2 Sulfuryl fluoride rOS 1.405 1.586 0.181
HClO4 perchloric acid rOCl 1.641 1.819 0.178
SO2F2 Sulfuryl fluoride rFS 1.530 1.706 0.176
NCl nitrogen monochloride rNCl 1.611 1.786 0.175
SO Sulfur monoxide rSO 1.481 1.652 0.171
SO Sulfur monoxide rSO 1.481 1.652 0.171
S2+ sulfur dimer cation rSS 1.825 1.993 0.168
KH Potassium hydride rHK 2.243 2.409 0.167
SO2 Sulfur dioxide rSO 1.432 1.598 0.166
CH3OCl methyl hypochlorite rOCl 1.674 1.839 0.165
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.160
KBr Potassium Bromide rKBr 2.821 2.981 0.160
SiH2Cl2 dichlorosilane rSiCl 2.033 2.193 0.160
SiH2Cl2 dichlorosilane rSiCl 2.033 2.193 0.160
BrO Bromine monoxide rOBr 1.718 1.876 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
PBr3 Phosphorus tribromide rPBr 2.220 2.378 0.157
SF4 Sulfur tetrafluoride rSF 1.545 1.702 0.157
GeCl Germanium monochloride rClGe 2.164 2.318 0.154
F2SO Thionyl Fluoride rOS 1.413 1.566 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
SO Sulfur monoxide rSO 1.481 1.634 0.153
PF+ phosphorus monofluoride cation rFP 1.500 1.653 0.153
Se2 Selenium diatomic rSeSe 2.166 2.318 0.152
SO Sulfur monoxide rOS 1.500 1.652 0.152
SO Sulfur monoxide rOS 1.500 1.652 0.152
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
F2SO Thionyl Fluoride rFS 1.585 1.735 0.150
PS phosphorus sulfide rPS 1.900 2.050 0.150
As4 Arsenic tetramer rAsAs 2.435 2.584 0.149
ClF3 Chlorine trifluoride rFCl 1.697 1.845 0.148
ClF3 Chlorine trifluoride rFCl 1.697 1.845 0.148
SOCl2 thionyl chloride rSO 1.443 1.590 0.147
CCl2 dichloromethylene rCCl 1.711 1.857 0.146
SF Monosulfur monofluoride rSF 1.599 1.744 0.145
SF2 sulfur difluoride rSF 1.587 1.731 0.144
PO- phosphorus monoxide anion rOP 1.540 1.682 0.142
AsCl3 Arsenous trichloride rClAs 2.166 2.306 0.141
SeS Selenium monosulfide rSSe 2.037 2.177 0.141
SF5Cl sulfur chloropentafluoride rFS 1.576 1.716 0.140
SO+ sulfur monoxide cation rOS 1.424 1.564 0.140
C5H8O Cyclopentanone rCH 1.095 1.234 0.139
Si2 Silicon diatomic rSiSi 2.246 2.380 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
SO Sulfur monoxide rOS 1.500 1.634 0.134
BrF5 bromine pentafluoride rFBr 1.689 1.823 0.134
PF phosphorus monofluoride rFP 1.593 1.723 0.130
P2+ phosphorus dimer cation rPP 1.986 2.113 0.127
GaCl Gallium monochloride rClGa 2.202 2.327 0.125
SiP Silicon monophosphide rSiP 2.078 2.202 0.125
AlN Aluminum nitride rNAl 1.786 1.904 0.118
AlN Aluminum nitride rNAl 1.786 1.904 0.118
GeCl2 Germanium dichloride rClGe 2.186 2.302 0.116
SF4 Sulfur tetrafluoride rSF 1.646 1.762 0.116
LiS Lithium monosulfide rLiS 2.150 2.265 0.115
CH2Cl chloromethyl radical rCCl 1.691 1.805 0.114
HOBr Hypobromous acid rBrO 1.834 1.946 0.112
CH2Cl chloromethyl radical rCCl 1.691 1.803 0.112
LiCl lithium chloride rLiCl 2.021 2.132 0.111
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
SiF3 Silicon trifluoride radical rFSi 1.565 1.673 0.108
CO Carbon monoxide rCO 1.128 1.236 0.108
BrF Bromine monofluoride rFBr 1.759 1.867 0.108
SiF2 Silicon difluoride rFSi 1.590 1.696 0.106
SeO Selenium monoxide rSeO 1.639 1.743 0.104
BrF3 Bromine trifluoride rFBr 1.721 1.825 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
AlH+ aluminum monohydride cation rHAl 1.602 1.704 0.102
C6H5Cl chlorobenzene rCCl 1.725 1.826 0.101
KF Potassium Fluoride rKF 2.171 2.271 0.100
P2 Phosphorus diatomic rPP 1.893 1.993 0.100
CH2FCl fluorochloromethane rCCl 1.762 1.862 0.099
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.827 0.099
NaK Sodium Potassium rNaK 3.589 3.687 0.098
NaS Sodium sulfide rNaS 2.489 2.587 0.098
Li2 Lithium diatomic rLiLi 2.673 2.771 0.098
HCCCl Chloroacetylene rCCl 1.637 1.735 0.098
F2+ flourine diatomic cation rFF 1.322 1.419 0.097
C12H8 biphenylene rCC 1.524 1.429 -0.095
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.830 0.095
TiCl Titanium Monochloride rClTi 2.265 2.360 0.095
C2 Carbon diatomic rCC 1.243 1.337 0.095
C2 Carbon diatomic rCC 1.243 1.337 0.095
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.908 0.092
GaAs Gallium arsenide rGaAs 2.530 2.622 0.092
BeCl2 Beryllium chloride rBeCl 1.750 1.842 0.092
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.881 0.091
C3H3NO Oxazole rCN 1.395 1.305 -0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.547 0.090
C12H8 biphenylene rCC 1.432 1.522 0.090
NaCl Sodium Chloride rNaCl 2.361 2.450 0.089
CHF2Cl difluorochloromethane rCCl 1.747 1.836 0.089
NaLi lithium sodium rLiNa 2.889 2.977 0.088
CH3CH2SH ethanethiol rCS 1.820 1.907 0.087
AlC Aluminum carbide rCAl 1.955 2.041 0.086
BBr Boron monobromide rBBr 1.888 1.974 0.086
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.850 0.085
CH2O2 Dioxirane rOO 1.516 1.601 0.085
LiCl- lithium chloride anion rLiCl 2.180 2.265 0.085
F2 Fluorine diatomic rFF 1.412 1.496 0.084
ZnS Zinc sulfide rSZn 2.046 2.129 0.083
CH3OCl methyl hypochlorite rCO 1.389 1.472 0.083
He2+ helium dimer cation rHeHe 1.081 1.163 0.082
SeO Selenium monoxide rSeO 1.639 1.722 0.082
BrF3 Bromine trifluoride rFBr 1.810 1.892 0.082
CH3Br methyl bromide rCBr 1.934 2.015 0.081
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.892 0.081
HCF Fluoromethylene rCF 1.305 1.384 0.079
LiH Lithium Hydride rLiH 1.595 1.672 0.077
CF2 Difluoromethylene rCF 1.297 1.373 0.076
MgH+ magnesium monohydride cation rHMg 1.652 1.727 0.076
BrF5 bromine pentafluoride rFBr 1.774 1.849 0.075
FCO Carbonyl fluoride rCF 1.326 1.401 0.075
HO2 Hydroperoxy radical rOO 1.331 1.405 0.074
HO2 Hydroperoxy radical rOO 1.331 1.405 0.074
CH3CH2O Ethoxy radical rCC 1.521 1.447 -0.074
NS+ nitrogen sulfide cation rNS 1.440 1.513 0.073
BF Boron monofluoride rBF 1.267 1.339 0.073
O2- oxygen diatomic anion rOO 1.350 1.420 0.070
NaH sodium hydride rNaH 1.887 1.955 0.069
NF nitrogen fluoride rNF 1.317 1.385 0.068
CS carbon monosulfide rCS 1.535 1.602 0.067
SiH Silylidyne rSiH 1.520 1.586 0.066
GeF Germanium monofluoride rFGe 1.745 1.811 0.066
H2O2 Hydrogen peroxide rOO 1.475 1.540 0.065
H2O3 Hydrogen trioxide rOO 1.428 1.493 0.065
CuCl Copper monochloride rCuCl 2.051 2.116 0.065
CH2Br2 dibromomethane rCBr 1.925 1.990 0.065
H2O2 Hydrogen peroxide rOO 1.475 1.540 0.065
B2 Boron diatomic rBB 1.590 1.654 0.064
AsF Arsenic monofluoride rFAs 1.736 1.800 0.064
AsF Arsenic monofluoride rFAs 1.736 1.800 0.064
BC boron monocarbide rBC 1.491 1.429 -0.063
HCNO fulminic acid rNO 1.199 1.261 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
HCNO fulminic acid rNO 1.199 1.261 0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.930 0.062
NO- nitric oxide anion rNO 1.258 1.319 0.061
SiH+ silicon monohydride cation rHSi 1.504 1.565 0.060
SiH+ silicon monohydride cation rHSi 1.504 1.565 0.060
HFCO formyl fluoride rCF 1.338 1.398 0.060
O2 Oxygen diatomic rOO 1.208 1.267 0.059
AsF Arsenic monofluoride rFAs 1.736 1.795 0.059
BH3NH3 borane ammonia rBN 1.645 1.704 0.059
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.181 -0.059
PH phosphorus monohydride rHP 1.418 1.477 0.059
CH2O2 Dioxirane rCO 1.388 1.446 0.058
CHBr3 bromoform rCBr 1.924 1.981 0.057
HCCF Fluoroacetylene rCF 1.279 1.336 0.057
NO- nitric oxide anion rNO 1.258 1.315 0.057
SiH2 silicon dihydride rSiH 1.514 1.571 0.057
PH phosphorus monohydride rHP 1.420 1.477 0.057
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.391 0.056
FO Oxygen monofluoride rFO 1.354 1.410 0.056
C3H8O2 1,3-Propanediol rCO 1.410 1.465 0.055
N2O Nitrous oxide rNO 1.184 1.239 0.054
PH phosphorus monohydride rPH 1.422 1.477 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.475 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.475 0.054
CH2NOH formaldoxime rN-O 1.408 1.462 0.054
BrNO Nitrosyl bromide rNBr 2.140 2.193 0.053
SH Mercapto radical rSH 1.341 1.394 0.053
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
Si(CH3)4 tetramethylsilane rSiC 1.875 1.928 0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.396 0.052
HCS+ Thioformyl cation rCS 1.478 1.530 0.052
C2H4F2 1,2-difluoroethane rCF 1.390 1.440 0.050
GaH Gallium monohydride rHGa 1.663 1.713 0.050
LiO lithium oxide rLiO 1.688 1.738 0.050
229 molecules.