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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 QCISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.756 2.296
Mg2 Magnesium diatomic rMgMg 3.891 5.861 1.970
CH3CH2SH ethanethiol rCH 1.095 1.921 0.826
VO Vanadium monoxide rVO 1.589 0.791 -0.798
Ar2 Argon dimer rArAr 3.758 4.426 0.668
Al2 Aluminum diatomic rAlAl 2.701 3.281 0.580
C3H6O 2-Propen-1-ol rOH 0.960 1.513 0.553
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.557 0.466
CH3CH2SH ethanethiol rCH 1.089 1.539 0.450
CH3CH2SH ethanethiol rCH 1.092 1.539 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.533 0.441
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.552 0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.513 0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
Be2 Beryllium diatomic rBeBe 2.460 2.063 -0.397
CH3CH2SH ethanethiol rCC 1.528 1.921 0.393
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.432 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.464 0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
C3H3NO Oxazole rCH 1.075 1.432 0.356
K2 Potassium dimer rKK 3.905 4.225 0.320
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.544 0.319
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
ClF3 Chlorine trifluoride rFCl 1.597 1.909 0.312
ClF3 Chlorine trifluoride rFCl 1.597 1.909 0.312
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.336 0.306
Cl2+ chlorine diatomic cation rClCl 1.892 2.177 0.285
CH3CH2SH ethanethiol rCS 1.820 1.539 -0.281
CaCl calcium monochloride rClCa 2.437 2.715 0.279
S2Cl2 Disulfur dichloride rSS 1.931 2.209 0.278
SCl sulfur monochloride rSCl 1.975 2.253 0.278
SCl sulfur monochloride rSCl 1.975 2.253 0.278
CuCl Copper monochloride rCuCl 2.051 2.327 0.276
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.534 -0.262
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.534 -0.262
SCl2 Sulfur dichloride rSCl 2.014 2.272 0.258
SCl2 Sulfur dichloride rSCl 2.014 2.272 0.258
BrCl Bromine monochloride rClBr 2.136 2.385 0.249
S2Cl2 Disulfur dichloride rSCl 2.057 2.304 0.247
NCl nitrogen monochloride rNCl 1.611 1.858 0.247
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.283 0.245
S2 Sulfur diatomic rSS 1.889 2.124 0.235
Br2 Bromine diatomic rBrBr 2.281 2.513 0.232
S8 Octasulfur rSS 2.059 2.290 0.231
PCl phosphorus chloride rPCl 2.018 2.240 0.223
NCl nitrogen monochloride rNCl 1.611 1.831 0.220
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
SO2F2 Sulfuryl fluoride rOS 1.405 1.621 0.216
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
SO2 Sulfur dioxide rSO 1.432 1.644 0.212
ClF3 Chlorine trifluoride rFCl 1.697 1.909 0.212
ClF3 Chlorine trifluoride rFCl 1.697 1.909 0.212
LiK Lithium Potassium rLiK 3.270 3.481 0.211
CaH Calcium monohydride rHCa 2.003 2.213 0.210
CaH Calcium monohydride rHCa 2.003 2.213 0.210
ClF3 Chlorine trifluoride rFCl 1.697 1.902 0.206
ClF3 Chlorine trifluoride rFCl 1.697 1.902 0.206
F2SO Thionyl Fluoride rOS 1.413 1.615 0.202
CH3OCl methyl hypochlorite rOCl 1.674 1.876 0.202
S2+ sulfur dimer cation rSS 1.825 2.025 0.200
SO Sulfur monoxide rSO 1.481 1.680 0.199
SO Sulfur monoxide rSO 1.481 1.680 0.199
SO Sulfur monoxide rSO 1.481 1.680 0.198
SO Sulfur monoxide rSO 1.481 1.680 0.198
SO Sulfur monoxide rSO 1.481 1.680 0.198
SO Sulfur monoxide rSO 1.481 1.680 0.198
KCl Potassium Chloride rKCl 2.667 2.865 0.198
BrO Bromine monoxide rOBr 1.718 1.912 0.195
PS phosphorus sulfide rPS 1.900 2.091 0.191
Se2 Selenium diatomic rSeSe 2.166 2.354 0.188
F2SO Thionyl Fluoride rFS 1.585 1.773 0.188
SF4 Sulfur tetrafluoride rSF 1.545 1.732 0.187
AlCl Aluminum monochloride rAlCl 2.130 2.317 0.187
As4 Arsenic tetramer rAsAs 2.435 2.618 0.183
PBr3 Phosphorus tribromide rPBr 2.220 2.402 0.181
SO Sulfur monoxide rOS 1.500 1.680 0.180
SO Sulfur monoxide rOS 1.500 1.680 0.180
SO Sulfur monoxide rOS 1.500 1.680 0.179
SO Sulfur monoxide rOS 1.500 1.680 0.179
SO Sulfur monoxide rOS 1.500 1.680 0.179
SO Sulfur monoxide rOS 1.500 1.680 0.179
CCl2 dichloromethylene rCCl 1.711 1.889 0.177
PO2 Phosphorus dioxide rPO 1.467 1.644 0.177
BrF5 bromine pentafluoride rFBr 1.689 1.865 0.176
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF6 Sulfur Hexafluoride rSF 1.561 1.732 0.171
SO+ sulfur monoxide cation rOS 1.424 1.594 0.170
SF5Cl sulfur chloropentafluoride rFS 1.576 1.746 0.170
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
KH Potassium hydride rHK 2.243 2.410 0.167
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.192 0.166
B2 Boron diatomic rBB 1.590 1.425 -0.165
PO- phosphorus monoxide anion rOP 1.540 1.703 0.163
SF Monosulfur monofluoride rSF 1.599 1.763 0.163
SF2 sulfur difluoride rSF 1.587 1.750 0.163
AsCl3 Arsenous trichloride rClAs 2.166 2.328 0.163
GeCl Germanium monochloride rClGe 2.164 2.325 0.161
KBr Potassium Bromide rKBr 2.821 2.982 0.161
SeS Selenium monosulfide rSSe 2.037 2.194 0.157
C5H8O Cyclopentanone rCH 1.095 1.252 0.157
P2+ phosphorus dimer cation rPP 1.986 2.141 0.155
CuF Copper monofluoride rCuF 1.745 1.899 0.154
PO Phosphorus monoxide rPO 1.476 1.627 0.151
CaF Calcium monofluoride rFCa 1.967 2.117 0.150
NS Mononitrogen monosulfide rNS 1.497 1.647 0.150
Si2 Silicon diatomic rSiSi 2.246 2.394 0.148
SiP Silicon monophosphide rSiP 2.078 2.225 0.148
PF phosphorus monofluoride rFP 1.593 1.737 0.144
Se2 Selenium diatomic rSeSe 2.166 2.310 0.144
Se2 Selenium diatomic rSeSe 2.166 2.310 0.144
BrF3 Bromine trifluoride rFBr 1.721 1.864 0.143
SF4 Sulfur tetrafluoride rSF 1.646 1.787 0.141
HO2 Hydroperoxy radical rOO 1.331 1.466 0.135
SeO Selenium monoxide rSeO 1.639 1.774 0.135
CO Carbon monoxide rCO 1.128 1.263 0.135
HOBr Hypobromous acid rBrO 1.834 1.968 0.134
HOBr Hypobromous acid rBrO 1.834 1.968 0.134
CH2O2 Dioxirane rOO 1.516 1.648 0.133
C2Cl2 dichloroacetylene rCCl 1.612 1.745 0.133
SeO Selenium monoxide rSeO 1.639 1.772 0.132
GaCl Gallium monochloride rClGa 2.202 2.332 0.130
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
GeCl2 Germanium dichloride rClGe 2.186 2.315 0.129
TiCl Titanium Monochloride rClTi 2.265 2.391 0.126
P2 Phosphorus diatomic rPP 1.893 2.019 0.126
FO Oxygen monofluoride rFO 1.354 1.478 0.124
BrF5 bromine pentafluoride rFBr 1.774 1.898 0.124
BrF Bromine monofluoride rFBr 1.759 1.882 0.123
F2+ flourine diatomic cation rFF 1.322 1.444 0.122
C6H5Cl chlorobenzene rCCl 1.725 1.846 0.121
CH2Cl chloromethyl radical rCCl 1.691 1.811 0.120
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
LiS Lithium monosulfide rLiS 2.150 2.268 0.118
CH2Cl chloromethyl radical rCCl 1.691 1.809 0.118
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.893 0.117
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
BrF3 Bromine trifluoride rFBr 1.810 1.926 0.116
SiF2 Silicon difluoride rFSi 1.590 1.705 0.115
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.534 0.113
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.534 0.113
LiCl lithium chloride rLiCl 2.021 2.134 0.113
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.929 0.113
AlN Aluminum nitride rNAl 1.786 1.899 0.113
AlN Aluminum nitride rNAl 1.786 1.899 0.113
F2 Fluorine diatomic rFF 1.412 1.523 0.111
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.846 0.111
HCCCl Chloroacetylene rCCl 1.637 1.748 0.111
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
H2O3 Hydrogen trioxide rOO 1.428 1.538 0.110
CHF2Cl difluorochloromethane rCCl 1.747 1.855 0.108
KF Potassium Fluoride rKF 2.171 2.279 0.108
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
C12H8 biphenylene rCC 1.432 1.538 0.106
C2 Carbon diatomic rCC 1.243 1.347 0.105
C2 Carbon diatomic rCC 1.243 1.347 0.105
NS+ nitrogen sulfide cation rNS 1.440 1.544 0.104
AlH+ aluminum monohydride cation rHAl 1.602 1.704 0.102
HNO2 Nitrous acid rNO 1.442 1.544 0.102
NaS Sodium sulfide rNaS 2.489 2.591 0.102
GaAs Gallium arsenide rGaAs 2.530 2.631 0.101
CH3CH2SH ethanethiol rCS 1.820 1.921 0.101
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.911 0.101
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.866 0.101
NF nitrogen fluoride rNF 1.317 1.417 0.100
ZnS Zinc sulfide rSZn 2.046 2.146 0.099
NaK Sodium Potassium rNaK 3.589 3.688 0.099
Li2 Lithium diatomic rLiLi 2.673 2.771 0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.555 0.098
CH3OCl methyl hypochlorite rCO 1.389 1.486 0.097
H2O2 Hydrogen peroxide rOO 1.475 1.572 0.097
H2O2 Hydrogen peroxide rOO 1.475 1.571 0.096
BeCl2 Beryllium chloride rBeCl 1.750 1.845 0.095
BBr Boron monobromide rBBr 1.888 1.981 0.093
NO3 Nitrogen trioxide rNO 1.238 1.330 0.092
FCO Carbonyl fluoride rCF 1.326 1.417 0.091
CH3Br methyl bromide rCBr 1.934 2.025 0.091
O2- oxygen diatomic anion rOO 1.350 1.441 0.091
NaCl Sodium Chloride rNaCl 2.361 2.452 0.091
CS carbon monosulfide rCS 1.535 1.625 0.090
AlC Aluminum carbide rCAl 1.955 2.044 0.089
NO- nitric oxide anion rNO 1.258 1.347 0.089
NaLi lithium sodium rLiNa 2.889 2.977 0.088
CH3CHNOH Acetaldoxime rNO 1.408 1.496 0.088
O2 Oxygen diatomic rOO 1.208 1.296 0.088
MgCl2 Magnesium dichloride rMgCl 2.180 2.267 0.087
CF2 Difluoromethylene rCF 1.297 1.384 0.087
C2H5Br Ethyl bromide rCBr 1.950 2.036 0.086
LiCl- lithium chloride anion rLiCl 2.180 2.266 0.086
CF2 Difluoromethylene rCF 1.297 1.383 0.085
HCF Fluoromethylene rCF 1.305 1.390 0.085
BrNO Nitrosyl bromide rNBr 2.140 2.225 0.085
NO- nitric oxide anion rNO 1.258 1.342 0.084
Si2 Silicon diatomic rSiSi 2.246 2.162 -0.084
CH2NOH formaldoxime rN-O 1.408 1.492 0.084
BeO beryllium oxide rBeO 1.331 1.414 0.083
He2+ helium dimer cation rHeHe 1.081 1.163 0.082
BF Boron monofluoride rBF 1.267 1.347 0.080
C2H3Br vinyl bromide rCBr 1.884 1.963 0.079
HCNO fulminic acid rNO 1.199 1.277 0.078
HCNO fulminic acid rNO 1.199 1.277 0.078
HCNO fulminic acid rNO 1.199 1.277 0.078
C3H3NO Oxazole rCN 1.395 1.318 -0.077
LiH Lithium Hydride rLiH 1.595 1.672 0.077
CH2Br2 dibromomethane rCBr 1.925 2.002 0.077
C12H8 biphenylene rCC 1.524 1.448 -0.076
HFCO formyl fluoride rCF 1.338 1.414 0.076
FCN Cyanogen fluoride rCF 1.262 1.338 0.076
MgH+ magnesium monohydride cation rHMg 1.652 1.727 0.076
CH2O2 Dioxirane rCO 1.388 1.463 0.076
C3F8 perfluoropropane rCF 1.330 1.405 0.075
GeF Germanium monofluoride rFGe 1.745 1.819 0.074
N2O Nitrous oxide rNO 1.184 1.258 0.074
GaAs Gallium arsenide rGaAs 2.530 2.603 0.073
C3H8O2 1,3-Propanediol rCO 1.410 1.483 0.073
AsF Arsenic monofluoride rFAs 1.736 1.808 0.072
AsF Arsenic monofluoride rFAs 1.736 1.807 0.071
AsF Arsenic monofluoride rFAs 1.736 1.807 0.071
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.939 0.071
CSe Carbon monoselenide rCSe 1.676 1.747 0.071
CHBr3 bromoform rCBr 1.924 1.994 0.070
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.405 0.070
HCCF Fluoroacetylene rCF 1.279 1.348 0.069
NaH sodium hydride rNaH 1.887 1.955 0.069
SiH Silylidyne rSiH 1.520 1.589 0.068
B2 Boron diatomic rBB 1.590 1.658 0.068
CH3CH2O Ethoxy radical rCC 1.521 1.454 -0.067
BrCN Cyanogen bromide rCBr 1.789 1.856 0.067
C2H4F2 1,2-difluoroethane rCF 1.390 1.457 0.067
As2 Arsenic diatomic rAsAs 2.103 2.169 0.067
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.410 0.066
O2 Oxygen diatomic rOO 1.208 1.274 0.066
CH3CH2SH ethanethiol rSH 1.322 1.388 0.066
CH3CH2SH ethanethiol rSH 1.322 1.388 0.066
ScO Scandium monoxide rOSc 1.668 1.734 0.066
Si(CH3)4 tetramethylsilane rSiC 1.875 1.940 0.065
C2H5F fluoroethane rCF 1.398 1.462 0.064
C2H4F2 1,2-difluoroethane rCF 1.390 1.454 0.064
SiH+ silicon monohydride cation rHSi 1.504 1.568 0.064
SiH+ silicon monohydride cation rHSi 1.504 1.568 0.064
PH phosphorus monohydride rHP 1.418 1.481 0.063
CF3COOH trifluoroacetic acid rCF 1.325 1.388 0.063
LiBr Lithium Bromide rLiBr 2.170 2.234 0.063
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.382 0.063
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.382 0.063
BH3NH3 borane ammonia rBN 1.645 1.708 0.062
C2HF3 Trifluoroethylene rCF 1.316 1.378 0.062
PH phosphorus monohydride rHP 1.420 1.481 0.061
CF3Br Bromotrifluoromethane rCF 1.327 1.387 0.061
SiH2 silicon dihydride rSiH 1.514 1.575 0.061
C2HF3 Trifluoroethylene rCF 1.342 1.403 0.061
C4H8O Furan, tetrahydro- rCO 1.428 1.489 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
NH2OH hydroxylamine rNO 1.453 1.513 0.060
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
C6H5F Fluorobenzene rCF 1.354 1.414 0.060
B2Cl4 Diboron tetrachloride rBCl 1.750 1.809 0.059
PH phosphorus monohydride rPH 1.422 1.481 0.059
AsN Arsenic mononitride rNAs 1.618 1.677 0.059
CBr4 Carbon tetrabromide rCBr 1.942 2.000 0.058
Li2O dilithium oxide rLiO 1.606 1.663 0.057
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
CH3SeH Methane selenol rCSe 1.959 2.016 0.057
SiCl3CH3 methyltrichlorosilane rCSi 1.848 1.905 0.057
C3H3NO Oxazole rCO 1.357 1.414 0.057
NO Nitric oxide rNO 1.154 1.210 0.057
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
LiO lithium oxide rLiO 1.688 1.744 0.056
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.563 0.056
ScF Scandium monofluoride rFSc 1.788 1.843 0.056
TiO Titanium monoxide rO=Ti 1.620 1.676 0.056
HN3 hydrogen azide rNH 0.975 1.030 0.055
SH Mercapto radical rSH 1.341 1.396 0.055
N2O3 Dinitrogen trioxide rNO 1.202 1.256 0.054
O2+ diatomic oxygen cation rOO 1.116 1.170 0.054
O2+ diatomic oxygen cation rOO 1.116 1.170 0.054
CH2FCl fluorochloromethane rCF 1.370 1.423 0.053
C4F6 perfluorobutadiene rCF 1.323 1.376 0.053
GaH Gallium monohydride rHGa 1.663 1.716 0.053
CH3CH2SH ethanethiol rSH 1.336 1.388 0.052
CH3CH2SH ethanethiol rSH 1.336 1.388 0.052
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
296 molecules.