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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 B3PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.276 -107.224
Ar2 Argon dimer rArAr 3.758 5.948 2.190
Na2 Sodium diatomic rNaNa 3.079 2.323 -0.756
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
C3H6O 2-Propen-1-ol rOH 0.960 1.503 0.543
Mg2 Magnesium diatomic rMgMg 3.891 3.363 -0.528
Mg2 Magnesium diatomic rMgMg 3.891 3.363 -0.528
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.547 0.456
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
GaP Gallium monophosphide rPGa 2.450 2.087 -0.363
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.448 0.361
C4H8O2 1,3-Dioxane rCH 1.095 1.440 0.345
C3H3NO Oxazole rCH 1.075 1.415 0.340
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
Al2 Aluminum diatomic rAlAl 2.701 3.026 0.324
Ne2 Neon dimer rNeNe 3.100 3.421 0.321
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.534 0.309
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.528 -0.268
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.528 -0.268
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Si2 Silicon diatomic rSiSi 2.246 2.046 -0.200
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
CaCl calcium monochloride rClCa 2.437 2.613 0.176
CaH Calcium monohydride rHCa 2.003 2.170 0.167
CaH Calcium monohydride rHCa 2.003 2.170 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
GaP Gallium monophosphide rPGa 2.250 2.087 -0.163
K2 Potassium dimer rKK 3.905 4.065 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
LiK Lithium Potassium rLiK 3.270 3.425 0.155
He2+ helium dimer cation rHeHe 1.081 1.235 0.154
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.240 2.087 -0.153
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
C5H8O Cyclopentanone rCH 1.095 1.227 0.132
FO2 Dioxygen monofluoride rOO 1.200 1.330 0.130
ZnS Zinc sulfide rSZn 2.046 1.920 -0.126
LiO lithium oxide rLiO 1.688 1.562 -0.126
LiO lithium oxide rLiO 1.688 1.562 -0.126
Be2 Beryllium diatomic rBeBe 2.460 2.574 0.114
CO Carbon monoxide rCO 1.128 1.239 0.110
FO2 Dioxygen monofluoride rFO 1.649 1.541 -0.108
CuO Copper Monoxide rCuO 1.724 1.617 -0.107
Cu2 Copper dimer rCuCu 2.220 2.323 0.103
SiP Silicon monophosphide rSiP 2.078 1.975 -0.102
AlN Aluminum nitride rNAl 1.786 1.690 -0.096
CH3CH2O Ethoxy radical rCC 1.521 1.426 -0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.509 0.095
NaLi lithium sodium rLiNa 2.889 2.983 0.094
NaF sodium fluoride rNaF 1.926 1.832 -0.094
NaF sodium fluoride rNaF 1.926 1.832 -0.094
C12H8 biphenylene rCC 1.432 1.526 0.094
C12H8 biphenylene rCC 1.432 1.526 0.094
O2 Oxygen diatomic rOO 1.208 1.300 0.093
C12H8 biphenylene rCC 1.524 1.432 -0.092
C12H8 biphenylene rCC 1.524 1.432 -0.092
NaOH sodium hydroxide rNaO 1.950 1.859 -0.091
CuH Copper monohydride rHCu 1.463 1.371 -0.091
CuH Copper monohydride rHCu 1.463 1.371 -0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.547 0.090
OH- hydroxide anion rOH 0.964 1.054 0.090
OH- hydroxide anion rOH 0.964 1.054 0.090
C3H3NO Oxazole rCN 1.395 1.307 -0.088
O2 Oxygen diatomic rOO 1.208 1.296 0.088
O2 Oxygen diatomic rOO 1.208 1.296 0.088
NCl nitrogen monochloride rNCl 1.611 1.698 0.087
FNO3 Fluorine nitrate rNO 1.507 1.593 0.086
HO2 Hydroperoxy radical rOO 1.331 1.416 0.085
NF3 Nitrogen trifluoride rNF 1.365 1.449 0.085
CH3NO3 Methyl nitrate rNO 1.402 1.486 0.084
CH3OCl methyl hypochlorite rCO 1.389 1.472 0.083
NO- nitric oxide anion rNO 1.258 1.340 0.082
NO- nitric oxide anion rNO 1.258 1.340 0.082
O3 Ozone rOO 1.278 1.360 0.082
CH3OCl methyl hypochlorite rOCl 1.674 1.755 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
CH3ONO Methyl nitrite rNO 1.398 1.477 0.079
KCl Potassium Chloride rKCl 2.667 2.744 0.078
KH Potassium hydride rHK 2.243 2.320 0.078
C3H3NO Isoxazole rNO 1.399 1.476 0.077
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
O2+ diatomic oxygen cation rOO 1.116 1.192 0.075
O2+ diatomic oxygen cation rOO 1.116 1.192 0.075
NF nitrogen fluoride rNF 1.317 1.392 0.075
NF nitrogen fluoride rNF 1.317 1.392 0.075
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.477 0.074
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.481 0.074
C4H5NO 3-Methylisoxazole rNO 1.403 1.476 0.073
HNO3 Nitric acid rNO 1.406 1.479 0.073
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.072
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.072
C2H4O4 Formic acid dimer rCO 1.217 1.289 0.072
N2F2 (Z)-Difluorodiazene rNF 1.384 1.456 0.072
O2- oxygen diatomic anion rOO 1.350 1.422 0.072
O2- oxygen diatomic anion rOO 1.350 1.422 0.072
F2+ flourine diatomic cation rFF 1.322 1.394 0.072
FO Oxygen monofluoride rFO 1.354 1.424 0.070
FO Oxygen monofluoride rFO 1.354 1.424 0.070
ClNO2 Nitryl chloride rNCl 1.840 1.910 0.070
HO2 Hydroperoxy radical rOO 1.331 1.400 0.069
H2O3 Hydrogen trioxide rOO 1.428 1.496 0.068
C2H4O Ethylene oxide rCO 1.425 1.493 0.068
CH2O2 Dioxirane rCO 1.388 1.455 0.067
CH3CHNOH Acetaldoxime rNO 1.408 1.475 0.067
CH3CHNOH Acetaldoxime rNO 1.408 1.475 0.067
BrO Bromine monoxide rOBr 1.718 1.784 0.066
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.669 0.066
B2 Boron diatomic rBB 1.590 1.656 0.065
CaF Calcium monofluoride rFCa 1.967 2.032 0.065
HNO2 Nitrous acid rNO 1.442 1.507 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
ClO Monochlorine monoxide rClO 1.596 1.661 0.065
ClO Monochlorine monoxide rClO 1.596 1.661 0.065
OClO Chlorine dioxide rClO 1.470 1.534 0.065
OClO Chlorine dioxide rClO 1.470 1.534 0.065
CCl2 dichloromethylene rCCl 1.711 1.775 0.064
NF nitrogen fluoride rNF 1.317 1.380 0.063
Cl2O Dichlorine monoxide rClO 1.696 1.759 0.063
F2O Difluorine monoxide rFO 1.405 1.468 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
NaBr Sodium Bromide rNaBr 2.502 2.440 -0.062
CH2NOH formaldoxime rN-O 1.408 1.470 0.062
C3H8O2 1,3-Propanediol rCO 1.410 1.472 0.062
C3H6O Propylene oxide rCO 1.436 1.497 0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
BrF5 bromine pentafluoride rFBr 1.689 1.750 0.061
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.481 0.060
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.481 0.060
CCl carbon monochloride rCCl 1.649 1.709 0.060
CCl carbon monochloride rCCl 1.649 1.709 0.060
HOCl hypochlorous acid rClO 1.691 1.750 0.060
HN3 hydrogen azide rNH 0.975 1.034 0.059
LiCl lithium chloride rLiCl 2.021 2.079 0.059
LiCl lithium chloride rLiCl 2.021 2.079 0.059
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.840 0.059
LiS Lithium monosulfide rLiS 2.150 2.208 0.058
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.281 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
F3NO Nitrogen trifluoride oxide rNF 1.431 1.488 0.057
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.873 -0.057
CF2 Difluoromethylene rCF 1.297 1.353 0.056
MgF2 Magnesium fluoride rFMg 1.770 1.714 -0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.874 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
ClFO3 Perchloryl fluoride rFCl 1.598 1.653 0.055
C6H5NO2 Nitrobenzene rNO 1.223 1.278 0.055
ClS2 Sulfur chloride rSCl 2.071 2.126 0.055
HClO4 perchloric acid rOCl 1.404 1.459 0.055
C4H6 1-Methylcyclopropene rCC 1.476 1.531 0.055
NF2 Difluoroamino radical rNF 1.370 1.425 0.055
NF2 Difluoroamino radical rNF 1.370 1.425 0.055
GaCl Gallium monochloride rClGa 2.202 2.256 0.054
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
HF+ hydrogen fluoride cation rHF 1.014 1.068 0.054
C3H8O2 Methane, dimethoxy- rCO 1.382 1.436 0.054
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.484 0.054
NH2OH hydroxylamine rNO 1.453 1.506 0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.495 0.053
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.458 0.053
BrF3 Bromine trifluoride rFBr 1.721 1.774 0.053
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
ClF Chlorine monofluoride rFCl 1.628 1.681 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
CH3NO3 Methyl nitrate rNO 1.205 1.257 0.052
CF2 Difluoromethylene rCF 1.297 1.349 0.052
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.348 -0.052
GaH Gallium monohydride rHGa 1.663 1.715 0.052
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.484 0.052
CF Fluoromethylidyne rCF 1.276 1.327 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
HCF Fluoromethylene rCF 1.305 1.356 0.051
OH+ hydoxyl cation rHO 1.029 1.080 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.050
SO Sulfur monoxide rSO 1.481 1.532 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
BrNO Nitrosyl bromide rNBr 2.140 2.090 -0.050
OH+ hydoxyl cation rHO 1.029 1.079 0.050
248 molecules.