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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 CID/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.607 2.147
Mg2 Magnesium diatomic rMgMg 3.891 5.151 1.261
VO Vanadium monoxide rVO 1.589 0.739 -0.850
CH3CH2SH ethanethiol rCH 1.095 1.909 0.814
Al2 Aluminum diatomic rAlAl 2.701 3.280 0.579
C3H6O 2-Propen-1-ol rOH 0.960 1.511 0.551
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.550 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.506 0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
CH3CH2SH ethanethiol rCC 1.528 1.909 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.451 0.364
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.396 0.356
C3H3NO Oxazole rCH 1.075 1.423 0.348
Ar2 Argon dimer rArAr 3.758 4.105 0.347
C4H8O2 1,3-Dioxane rCH 1.095 1.437 0.342
K2 Potassium dimer rKK 3.905 4.219 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
Cl2+ chlorine diatomic cation rClCl 1.892 2.195 0.303
SOCl2 thionyl chloride rSCl 2.076 2.373 0.297
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.313 0.283
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
Cl2 Chlorine diatomic rClCl 1.988 2.265 0.277
I2 Iodine diatomic rII 2.665 2.938 0.272
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.528 -0.268
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
CaCl calcium monochloride rClCa 2.437 2.699 0.262
SCl2 Sulfur dichloride rSCl 2.014 2.273 0.259
SCl2 Sulfur dichloride rSCl 2.014 2.273 0.259
HClO4 perchloric acid rOCl 1.404 1.657 0.253
HClO4 perchloric acid rOCl 1.414 1.660 0.246
ClF3 Chlorine trifluoride rFCl 1.597 1.841 0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.841 0.244
NO3 Nitrogen trioxide rNO 1.238 1.482 0.244
BrCl Bromine monochloride rClBr 2.136 2.379 0.243
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.277 0.239
IBr Iodine monobromide rBrI 2.469 2.706 0.237
S2 Sulfur diatomic rSS 1.889 2.118 0.229
ICl Iodine monochloride rClI 2.321 2.549 0.229
CaF Calcium monofluoride rFCa 1.967 2.195 0.228
PCl phosphorus chloride rPCl 2.018 2.245 0.227
Br2 Bromine diatomic rBrBr 2.281 2.504 0.223
SCl sulfur monochloride rSCl 1.975 2.197 0.222
SCl sulfur monochloride rSCl 1.975 2.197 0.222
PS phosphorus sulfide rPS 1.900 2.121 0.221
S8 Octasulfur rSS 2.059 2.272 0.213
KCl Potassium Chloride rKCl 2.667 2.877 0.211
LiK Lithium Potassium rLiK 3.270 3.477 0.207
CaH Calcium monohydride rHCa 2.003 2.208 0.206
CaH Calcium monohydride rHCa 2.003 2.208 0.206
PBr3 Phosphorus tribromide rPBr 2.220 2.424 0.204
KBr Potassium Bromide rKBr 2.821 3.017 0.196
NCl nitrogen monochloride rNCl 1.611 1.805 0.194
NCl nitrogen monochloride rNCl 1.611 1.804 0.193
Se2 Selenium diatomic rSeSe 2.166 2.359 0.193
As4 Arsenic tetramer rAsAs 2.435 2.622 0.187
S2+ sulfur dimer cation rSS 1.825 2.007 0.182
CCl2 dichloromethylene rCCl 1.711 1.885 0.174
SeS Selenium monosulfide rSSe 2.037 2.202 0.165
KH Potassium hydride rHK 2.243 2.405 0.163
AlCl Aluminum monochloride rAlCl 2.130 2.291 0.161
NS Mononitrogen monosulfide rNS 1.497 1.654 0.157
GaAs Gallium arsenide rGaAs 2.530 2.681 0.151
AsCl3 Arsenous trichloride rClAs 2.166 2.316 0.150
SiH2Cl2 dichlorosilane rSiCl 2.033 2.183 0.150
CHF2Cl difluorochloromethane rCCl 1.747 1.894 0.147
SO Sulfur monoxide rSO 1.481 1.628 0.147
SO Sulfur monoxide rSO 1.481 1.628 0.147
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
CH3OCl methyl hypochlorite rOCl 1.674 1.820 0.146
ClF3 Chlorine trifluoride rFCl 1.697 1.841 0.144
ClF3 Chlorine trifluoride rFCl 1.697 1.841 0.144
CH2FCl fluorochloromethane rCCl 1.762 1.906 0.144
HClO4 perchloric acid rOCl 1.641 1.782 0.141
GeCl Germanium monochloride rClGe 2.164 2.305 0.141
CH2Cl chloromethyl radical rCCl 1.691 1.832 0.141
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.163 0.137
P2+ phosphorus dimer cation rPP 1.986 2.121 0.135
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
CH2Cl chloromethyl radical rCCl 1.691 1.825 0.134
SO2 Sulfur dioxide rSO 1.432 1.561 0.129
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
SO Sulfur monoxide rOS 1.500 1.628 0.128
SO Sulfur monoxide rOS 1.500 1.628 0.128
C5H8O Cyclopentanone rCH 1.095 1.222 0.127
SiP Silicon monophosphide rSiP 2.078 2.201 0.123
GaAs Gallium arsenide rGaAs 2.530 2.653 0.123
F2SO Thionyl Fluoride rOS 1.413 1.534 0.121
Si2 Silicon diatomic rSiSi 2.246 2.125 -0.121
N2O3 Dinitrogen trioxide rNN 1.864 1.744 -0.120
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
SO+ sulfur monoxide cation rOS 1.424 1.541 0.117
GaCl Gallium monochloride rClGa 2.202 2.317 0.115
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.843 0.115
SO Sulfur monoxide rSO 1.481 1.596 0.114
SO Sulfur monoxide rSO 1.481 1.596 0.114
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
PO- phosphorus monoxide anion rOP 1.540 1.653 0.113
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.847 0.112
BBr Boron monobromide rBBr 1.888 1.998 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.804 0.108
ClF3 Chlorine trifluoride rFCl 1.697 1.804 0.108
O2 Oxygen diatomic rOO 1.208 1.314 0.107
C6H5Cl chlorobenzene rCCl 1.725 1.831 0.106
NaK Sodium Potassium rNaK 3.589 3.694 0.105
GeCl2 Germanium dichloride rClGe 2.186 2.291 0.105
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
SO2F2 Sulfuryl fluoride rFS 1.530 1.633 0.103
NaLi lithium sodium rLiNa 2.889 2.991 0.102
SOCl2 thionyl chloride rSO 1.443 1.544 0.101
CaOH Calcium monohydroxide rOCa 1.976 2.077 0.101
LiS Lithium monosulfide rLiS 2.150 2.251 0.101
C12H8 biphenylene rCC 1.432 1.533 0.101
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.865 0.100
LiCl lithium chloride rLiCl 2.021 2.120 0.100
HCCCl Chloroacetylene rCCl 1.637 1.735 0.098
BrO Bromine monoxide rOBr 1.718 1.816 0.098
SF4 Sulfur tetrafluoride rSF 1.545 1.642 0.097
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.913 0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.554 0.097
PO2 Phosphorus dioxide rPO 1.467 1.562 0.096
SO Sulfur monoxide rOS 1.500 1.596 0.095
SO Sulfur monoxide rOS 1.500 1.596 0.095
C12H8 biphenylene rCC 1.524 1.429 -0.095
SF2 sulfur difluoride rSF 1.587 1.683 0.095
C3H3NO Oxazole rCN 1.395 1.302 -0.094
OH- hydroxide anion rOH 0.964 1.058 0.094
SF Monosulfur monofluoride rSF 1.599 1.693 0.094
Ne2+ Neon dimer cation rNeNe 1.765 1.672 -0.093
PF+ phosphorus monofluoride cation rFP 1.500 1.593 0.093
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.901 0.091
O2 Oxygen diatomic rOO 1.208 1.298 0.090
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
NaS Sodium sulfide rNaS 2.489 2.578 0.089
AlN Aluminum nitride rNAl 1.786 1.876 0.089
AlN Aluminum nitride rNAl 1.786 1.876 0.089
CH3CH2SH ethanethiol rCS 1.820 1.909 0.089
P2 Phosphorus diatomic rPP 1.893 1.982 0.089
He2+ helium dimer cation rHeHe 1.081 1.169 0.088
KF Potassium Fluoride rKF 2.171 2.259 0.088
BeCl2 Beryllium chloride rBeCl 1.750 1.836 0.086
HO2 Hydroperoxy radical rOO 1.331 1.416 0.086
HO2 Hydroperoxy radical rOO 1.331 1.416 0.086
BC boron monocarbide rBC 1.491 1.406 -0.086
BC boron monocarbide rBC 1.491 1.576 0.085
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.895 0.084
F2SO Thionyl Fluoride rFS 1.585 1.669 0.083
F2+ flourine diatomic cation rFF 1.322 1.405 0.083
C2 Carbon diatomic rCC 1.243 1.325 0.083
C2 Carbon diatomic rCC 1.243 1.325 0.083
AlC Aluminum carbide rCAl 1.955 2.037 0.082
CO Carbon monoxide rCO 1.128 1.208 0.080
O2+ diatomic oxygen cation rOO 1.116 1.196 0.080
O2+ diatomic oxygen cation rOO 1.116 1.196 0.080
NaBr Sodium Bromide rNaBr 2.502 2.581 0.079
SeO Selenium monoxide rSeO 1.639 1.718 0.079
ZnS Zinc sulfide rSZn 2.046 2.125 0.078
O2- oxygen diatomic anion rOO 1.350 1.428 0.078
As2 Arsenic diatomic rAsAs 2.103 2.180 0.078
CH3Br methyl bromide rCBr 1.934 2.009 0.075
NaH sodium hydride rNaH 1.887 1.962 0.075
AlH+ aluminum monohydride cation rHAl 1.602 1.677 0.075
NO- nitric oxide anion rNO 1.258 1.333 0.075
LiH Lithium Hydride rLiH 1.595 1.669 0.075
CuCl Copper monochloride rCuCl 2.051 2.125 0.074
LiBr Lithium Bromide rLiBr 2.170 2.244 0.073
NaCl Sodium Chloride rNaCl 2.361 2.434 0.073
HOBr Hypobromous acid rBrO 1.834 1.906 0.072
HOBr Hypobromous acid rBrO 1.834 1.906 0.072
NO- nitric oxide anion rNO 1.258 1.330 0.072
BrF Bromine monofluoride rFBr 1.759 1.830 0.071
MgH+ magnesium monohydride cation rHMg 1.652 1.723 0.071
CH2NOH formaldoxime rN-O 1.408 1.478 0.070
SF5Cl sulfur chloropentafluoride rFS 1.576 1.646 0.070
CH3I methyl iodide rCI 2.136 2.206 0.070
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.170 -0.070
CH2O2 Dioxirane rCO 1.388 1.457 0.069
IF Iodine monofluoride rFI 1.910 1.978 0.069
HCNO fulminic acid rNO 1.199 1.267 0.068
H2O3 Hydrogen trioxide rOO 1.428 1.496 0.068
CH2Br2 dibromomethane rCBr 1.925 1.993 0.068
HCNO fulminic acid rNO 1.199 1.267 0.068
HCNO fulminic acid rNO 1.199 1.267 0.068
PF phosphorus monofluoride rFP 1.593 1.660 0.067
NS+ nitrogen sulfide cation rNS 1.440 1.506 0.066
NF nitrogen fluoride rNF 1.317 1.383 0.066
CHBr3 bromoform rCBr 1.924 1.989 0.065
GaF Gallium monofluoride rFGa 1.774 1.710 -0.064
CH3CH2O Ethoxy radical rCC 1.521 1.458 -0.063
C2H3Br vinyl bromide rCBr 1.884 1.947 0.063
HI Hydrogen iodide rHI 1.609 1.670 0.061
GaH Gallium monohydride rHGa 1.663 1.724 0.061
B2 Boron diatomic rBB 1.590 1.650 0.060
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.928 0.060
C2H5Br Ethyl bromide rCBr 1.950 2.009 0.059
BrF3 Bromine trifluoride rFBr 1.721 1.780 0.059
C3H8O2 1,3-Propanediol rCO 1.410 1.468 0.058
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
HN3 hydrogen azide rNH 0.975 1.032 0.057
CF2 Difluoromethylene rCF 1.297 1.354 0.057
HCF Fluoromethylene rCF 1.305 1.362 0.057
SiF3 Silicon trifluoride radical rFSi 1.565 1.622 0.057
NH2OH hydroxylamine rNO 1.453 1.510 0.057
CBr4 Carbon tetrabromide rCBr 1.942 1.998 0.056
CF3Br Bromotrifluoromethane rCBr 1.923 1.979 0.056
N2O Nitrous oxide rNO 1.184 1.240 0.056
AlN Aluminum nitride rNAl 1.786 1.731 -0.055
BH3NH3 borane ammonia rBN 1.645 1.699 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
CH2O2 Dioxirane rOO 1.516 1.568 0.052
CH3ONO Methyl nitrite rNO 1.398 1.450 0.052
CS carbon monosulfide rCS 1.535 1.587 0.052
SF4 Sulfur tetrafluoride rSF 1.646 1.697 0.051
Si(CH3)4 tetramethylsilane rSiC 1.875 1.926 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
SiH Silylidyne rSiH 1.520 1.570 0.050
231 molecules.