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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 PBEPBE/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.769 -0.820
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
Mg2 Magnesium diatomic rMgMg 3.891 3.284 -0.607
C3H6O 2-Propen-1-ol rOH 0.960 1.509 0.549
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.555 0.464
CH3CH2SH ethanethiol rCH 1.089 1.541 0.452
CH3CH2SH ethanethiol rCH 1.092 1.541 0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.559 0.445
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.534 0.442
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.461 0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
Al2 Aluminum diatomic rAlAl 2.701 3.069 0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.039 -0.350
C3H3NO Oxazole rCH 1.075 1.422 0.347
CuH Copper monohydride rHCu 1.463 1.798 0.335
CuH Copper monohydride rHCu 1.463 1.798 0.335
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.547 0.322
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C4H8O2 Ethyl acetate rCO 1.203 1.519 0.316
Be2 Beryllium diatomic rBeBe 2.460 2.166 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.541 -0.279
CuCl Copper monochloride rCuCl 2.051 2.314 0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.535 -0.261
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.535 -0.261
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
B2 Boron diatomic rBB 1.590 1.387 -0.203
He2+ helium dimer cation rHeHe 1.081 1.276 0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.194
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.194
Si2 Silicon diatomic rSiSi 2.246 2.058 -0.188
CaH Calcium monohydride rHCa 2.003 2.185 0.183
CaH Calcium monohydride rHCa 2.003 2.185 0.183
CaCl calcium monochloride rClCa 2.437 2.619 0.182
Ne2 Neon dimer rNeNe 3.100 3.252 0.152
CuF Copper monofluoride rCuF 1.745 1.596 -0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
C5H8O Cyclopentanone rCH 1.095 1.238 0.143
ZnS Zinc sulfide rSZn 2.046 1.911 -0.135
LiK Lithium Potassium rLiK 3.270 3.399 0.129
CO Carbon monoxide rCO 1.128 1.253 0.125
Ar2 Argon dimer rArAr 3.758 3.637 -0.121
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
O2 Oxygen diatomic rOO 1.208 1.327 0.119
K2 Potassium dimer rKK 3.905 4.022 0.117
CH3OCl methyl hypochlorite rOCl 1.674 1.788 0.114
O2 Oxygen diatomic rOO 1.208 1.321 0.113
O2+ diatomic oxygen cation rOO 1.116 1.225 0.109
O2+ diatomic oxygen cation rOO 1.116 1.225 0.109
OH- hydroxide anion rOH 0.964 1.071 0.107
NO- nitric oxide anion rNO 1.258 1.364 0.106
NO- nitric oxide anion rNO 1.258 1.362 0.104
CH3CH2O Ethoxy radical rCC 1.521 1.419 -0.102
HO2 Hydroperoxy radical rOO 1.331 1.433 0.102
C12H8 biphenylene rCC 1.432 1.532 0.100
F2+ flourine diatomic cation rFF 1.322 1.422 0.100
CHCCH2CH3 1-Butyne rCC 1.457 1.556 0.099
NCl nitrogen monochloride rNCl 1.611 1.709 0.098
HClO4 perchloric acid rOCl 1.641 1.737 0.096
O2- oxygen diatomic anion rOO 1.350 1.445 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.094
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.094
SOCl2 thionyl chloride rSCl 2.076 2.170 0.094
CH3OCl methyl hypochlorite rCO 1.389 1.481 0.092
C2 Carbon diatomic rCC 1.243 1.335 0.092
C2 Carbon diatomic rCC 1.243 1.335 0.092
H2O3 Hydrogen trioxide rOO 1.428 1.520 0.092
BrF5 bromine pentafluoride rFBr 1.689 1.778 0.089
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.509 0.088
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.509 0.088
AlN Aluminum nitride rNAl 1.786 1.700 -0.087
SiP Silicon monophosphide rSiP 2.078 1.991 -0.086
BrF3 Bromine trifluoride rFBr 1.721 1.807 0.086
NaF sodium fluoride rNaF 1.926 1.841 -0.085
FO Oxygen monofluoride rFO 1.354 1.439 0.085
CHF2Cl difluorochloromethane rCCl 1.747 1.830 0.083
CH2O2 Dioxirane rCO 1.388 1.470 0.083
NF nitrogen fluoride rNF 1.317 1.399 0.082
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.111 0.081
CH2NOH formaldoxime rN-O 1.408 1.489 0.081
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
CaF Calcium monofluoride rFCa 1.967 2.047 0.080
C12H8 biphenylene rCC 1.524 1.444 -0.080
KH Potassium hydride rHK 2.243 2.322 0.080
HClO4 perchloric acid rOCl 1.404 1.484 0.080
C3H8O2 1,3-Propanediol rCO 1.410 1.489 0.079
C3H3NO Oxazole rCN 1.395 1.319 -0.077
BrO Bromine monoxide rOBr 1.718 1.794 0.076
NO3 Nitrogen trioxide rNO 1.238 1.313 0.076
KCl Potassium Chloride rKCl 2.667 2.742 0.075
Cu2 Copper dimer rCuCu 2.220 2.295 0.075
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
CH2O2 Dioxirane rOO 1.516 1.589 0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.073
PO- phosphorus monoxide anion rOP 1.540 1.612 0.072
CH2FCl fluorochloromethane rCCl 1.762 1.834 0.072
CaOH Calcium monohydroxide rOCa 1.976 2.048 0.072
SeO Selenium monoxide rSeO 1.639 1.711 0.072
NaBr Sodium Bromide rNaBr 2.502 2.431 -0.071
H2O2 Hydrogen peroxide rOO 1.475 1.545 0.070
HN3 hydrogen azide rNH 0.975 1.045 0.070
CF2 Difluoromethylene rCF 1.297 1.367 0.070
N2O3 Dinitrogen trioxide rNO 1.202 1.271 0.069
GaH Gallium monohydride rHGa 1.663 1.732 0.069
HF+ hydrogen fluoride cation rHF 1.014 1.083 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.068
OH+ hydoxyl cation rHO 1.029 1.097 0.068
SF4 Sulfur tetrafluoride rSF 1.545 1.613 0.068
GaCl Gallium monochloride rClGa 2.202 2.269 0.067
OH+ hydoxyl cation rHO 1.029 1.096 0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
NaLi lithium sodium rLiNa 2.889 2.955 0.066
ICl Iodine monochloride rClI 2.321 2.386 0.066
SO2F2 Sulfuryl fluoride rFS 1.530 1.595 0.065
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.865 -0.065
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.866 -0.064
H2O2 Hydrogen peroxide rOH 0.950 1.013 0.063
HF Hydrogen fluoride rHF 0.917 0.978 0.062
DF Hydrofluoric acid-d rDF 0.917 0.979 0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.017 0.061
NCl nitrogen monochloride rNCl 1.611 1.672 0.061
C3F8 perfluoropropane rCF 1.330 1.390 0.060
CH2 Methylene rCH 1.085 1.145 0.060
CH2 Methylene rCH 1.085 1.145 0.060
CH2 Methylene rCH 1.085 1.145 0.060
CH2 Methylene rCH 1.085 1.145 0.060
BrNO Nitrosyl bromide rNO 1.146 1.206 0.060
N2O3 Dinitrogen trioxide rNO 1.142 1.202 0.060
CaOH Calcium monohydroxide rHO 0.930 0.990 0.060
LiS Lithium monosulfide rLiS 2.150 2.209 0.060
DO Hydroxyl-d rDO 0.970 1.029 0.059
HClO4 perchloric acid rOCl 1.414 1.473 0.059
FCO Carbonyl fluoride rCF 1.326 1.384 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
PF+ phosphorus monofluoride cation rFP 1.500 1.558 0.058
LiCl lithium chloride rLiCl 2.021 2.078 0.057
HOBr Hypobromous acid rBrO 1.834 1.891 0.057
HOBr Hypobromous acid rBrO 1.834 1.891 0.057
SF2 sulfur difluoride rSF 1.587 1.644 0.057
GeCl Germanium monochloride rClGe 2.164 2.219 0.056
H2O3 Hydrogen trioxide rOH 0.963 1.019 0.056
HCF Fluoromethylene rCF 1.305 1.361 0.056
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
HOBr Hypobromous acid rOH 0.961 1.016 0.055
HOBr Hypobromous acid rOH 0.961 1.016 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
F2SO Thionyl Fluoride rOS 1.413 1.467 0.055
N2O3 Dinitrogen trioxide rNN 1.864 1.918 0.054
F2SO Thionyl Fluoride rFS 1.585 1.640 0.054
F2 Fluorine diatomic rFF 1.412 1.465 0.053
SO+ sulfur monoxide cation rOS 1.424 1.477 0.053
BrF Bromine monofluoride rFBr 1.759 1.812 0.053
CH3I methyl iodide rCI 2.136 2.189 0.053
HO2 Hydroperoxy radical rOH 0.971 1.024 0.053
NH Imidogen rHN 1.034 1.087 0.053
CH2NOH formaldoxime rHO 0.956 1.009 0.053
HCNO fulminic acid rNO 1.199 1.252 0.053
C4H8O2 Ethyl acetate rCO 1.345 1.397 0.052
N2O Nitrous oxide rNO 1.184 1.237 0.052
C3H3NO Oxazole rCO 1.357 1.410 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
SF Monosulfur monofluoride rSF 1.599 1.652 0.052
PO Phosphorus monoxide rPO 1.476 1.528 0.052
NaK Sodium Potassium rNaK 3.589 3.537 -0.052
GeH germylidene rHGe 1.588 1.640 0.052
CH3OH Methyl alcohol rOH 0.956 1.007 0.051
Cl2+ chlorine diatomic cation rClCl 1.892 1.943 0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
NH Imidogen rNH 1.036 1.087 0.051
IF Iodine monofluoride rFI 1.910 1.960 0.050
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.378 0.050
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.369 0.050
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.369 0.050
CF3COOH trifluoroacetic acid rHO 0.960 1.010 0.050
H2O Water rOH 0.958 1.008 0.050
HFCO formyl fluoride rCF 1.338 1.388 0.050
196 molecules.