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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.728 2.268
VO Vanadium monoxide rVO 1.589 0.782 -0.807
Mg2 Magnesium diatomic rMgMg 3.891 4.667 0.776
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.520 0.560
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.560 0.469
CH3CH2SH ethanethiol rCH 1.089 1.551 0.462
CH3CH2SH ethanethiol rCH 1.092 1.551 0.459
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.543 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.557 0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.553 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.523 0.412
Be2 Beryllium diatomic rBeBe 2.460 2.060 -0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.096 -0.400
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.466 0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
C3H3NO Oxazole rCH 1.075 1.434 0.359
C4H8O2 Ethyl acetate rCO 1.203 1.524 0.321
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.545 0.320
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
K2 Potassium dimer rKK 3.905 4.193 0.288
CH3CH2SH ethanethiol rCS 1.820 1.551 -0.269
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.543 -0.253
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.544 -0.252
Al2 Aluminum diatomic rAlAl 2.701 2.941 0.240
KCl Potassium Chloride rKCl 2.667 2.890 0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
Ar2 Argon dimer rArAr 3.758 3.979 0.221
CaH Calcium monohydride rHCa 2.003 2.214 0.212
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.789 0.192
LiK Lithium Potassium rLiK 3.270 3.457 0.187
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
KH Potassium hydride rHK 2.243 2.396 0.154
C5H8O Cyclopentanone rCH 1.095 1.239 0.144
O2 Oxygen diatomic rOO 1.208 1.350 0.143
HO2 Hydroperoxy radical rOO 1.331 1.473 0.142
CO Carbon monoxide rCO 1.128 1.262 0.134
NCl nitrogen monochloride rNCl 1.611 1.743 0.132
NO- nitric oxide anion rNO 1.258 1.379 0.121
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
NO- nitric oxide anion rNO 1.258 1.377 0.119
C12H8 biphenylene rCC 1.432 1.550 0.118
FO Oxygen monofluoride rFO 1.354 1.468 0.114
BrO Bromine monoxide rOBr 1.718 1.831 0.113
O2 Oxygen diatomic rOO 1.208 1.320 0.113
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
CH3OCl methyl hypochlorite rCO 1.389 1.495 0.106
F2+ flourine diatomic cation rFF 1.322 1.428 0.106
CHCCH2CH3 1-Butyne rCC 1.457 1.562 0.105
H2O3 Hydrogen trioxide rOO 1.428 1.531 0.103
OH- hydroxide anion rOH 0.964 1.066 0.102
NF nitrogen fluoride rNF 1.317 1.417 0.100
TiCl Titanium Monochloride rClTi 2.265 2.364 0.100
CH3CHNOH Acetaldoxime rNO 1.408 1.507 0.099
CH3OCl methyl hypochlorite rOCl 1.674 1.773 0.099
HNO2 Nitrous acid rNO 1.442 1.540 0.098
C2 Carbon diatomic rCC 1.243 1.340 0.098
C2 Carbon diatomic rCC 1.243 1.340 0.098
O2- oxygen diatomic anion rOO 1.350 1.447 0.097
NaK Sodium Potassium rNaK 3.589 3.686 0.097
CuF Copper monofluoride rCuF 1.745 1.648 -0.097
CH2NOH formaldoxime rN-O 1.408 1.504 0.096
NaLi lithium sodium rLiNa 2.889 2.984 0.095
CH2O2 Dioxirane rOO 1.516 1.609 0.094
ClF3 Chlorine trifluoride rFCl 1.697 1.789 0.092
ClF3 Chlorine trifluoride rFCl 1.697 1.789 0.092
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
HCNO fulminic acid rNO 1.199 1.290 0.091
HCNO fulminic acid rNO 1.199 1.290 0.091
HCNO fulminic acid rNO 1.199 1.290 0.091
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.511 0.090
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.511 0.090
He2+ helium dimer cation rHeHe 1.081 1.170 0.089
KBr Potassium Bromide rKBr 2.821 2.910 0.089
SiP Silicon monophosphide rSiP 2.078 1.990 -0.088
CH2O2 Dioxirane rCO 1.388 1.475 0.087
NCl nitrogen monochloride rNCl 1.611 1.696 0.085
SeO Selenium monoxide rSeO 1.639 1.723 0.084
N2O Nitrous oxide rNO 1.184 1.267 0.083
BeO beryllium oxide rBeO 1.331 1.413 0.082
C3H3NO Oxazole rCN 1.395 1.314 -0.081
NH2OH hydroxylamine rNO 1.453 1.533 0.080
LiH Lithium Hydride rLiH 1.595 1.673 0.079
AlH aluminum monohydride rAlH 1.648 1.726 0.078
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.077
LiH Lithium Hydride rLiH 1.595 1.672 0.077
H2O2 Hydrogen peroxide rOO 1.475 1.551 0.076
H2O2 Hydrogen peroxide rOO 1.475 1.551 0.076
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
C12H8 biphenylene rCC 1.524 1.449 -0.075
NO Nitric oxide rNO 1.154 1.229 0.075
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
NaF sodium fluoride rNaF 1.926 1.853 -0.073
F2 Fluorine diatomic rFF 1.412 1.483 0.071
MgH magnesium monohydride rMgH 1.730 1.801 0.071
CH3I methyl iodide rCI 2.136 2.207 0.071
LiCl lithium chloride rLiCl 2.021 2.091 0.070
LiS Lithium monosulfide rLiS 2.150 2.219 0.069
CCl2 dichloromethylene rCCl 1.711 1.780 0.069
NaH sodium hydride rNaH 1.887 1.955 0.069
SiH Silylidyne rSiH 1.520 1.589 0.068
SiH Silylidyne rSiH 1.520 1.589 0.068
ICl Iodine monochloride rClI 2.321 2.389 0.068
CF2 Difluoromethylene rCF 1.297 1.365 0.068
ZnS Zinc sulfide rSZn 2.046 1.979 -0.067
BrNO Nitrosyl bromide rNO 1.146 1.212 0.066
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.572 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
HCF Fluoromethylene rCF 1.305 1.370 0.065
SeO Selenium monoxide rSeO 1.639 1.704 0.065
HNO2 Nitrous acid rNO 1.169 1.232 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
PH phosphorus monohydride rHP 1.418 1.481 0.063
I2 Iodine diatomic rII 2.665 2.727 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiH2 silicon dihydride rSiH 1.514 1.575 0.061
PH phosphorus monohydride rHP 1.420 1.481 0.061
HClO4 perchloric acid rOCl 1.404 1.464 0.060
C4H8O Furan, tetrahydro- rCO 1.428 1.488 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
BH3NH3 borane ammonia rBN 1.645 1.704 0.059
MgH+ magnesium monohydride cation rHMg 1.652 1.711 0.059
PH phosphorus monohydride rPH 1.422 1.481 0.058
FCO Carbonyl fluoride rCF 1.326 1.384 0.058
C3H3NO Oxazole rCO 1.357 1.415 0.058
HOBr Hypobromous acid rBrO 1.834 1.891 0.057
CF2 Difluoromethylene rCF 1.297 1.355 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SeO2 Selenium dioxide rSeO 1.607 1.664 0.057
C3F8 perfluoropropane rCF 1.330 1.386 0.056
BrF3 Bromine trifluoride rFBr 1.721 1.776 0.055
MgF2 Magnesium fluoride rFMg 1.770 1.715 -0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
DS Mercapto-d rSD 1.341 1.396 0.055
SH Mercapto radical rSH 1.341 1.396 0.055
SH Mercapto radical rSH 1.341 1.396 0.055
AlH2 aluminum dihydride rAlH 1.590 1.644 0.054
AlH2 aluminum dihydride rAlH 1.590 1.644 0.054
C2Cl2 dichloroacetylene rCCl 1.612 1.665 0.053
BF Boron monofluoride rBF 1.267 1.319 0.053
PO- phosphorus monoxide anion rOP 1.540 1.592 0.052
GaH Gallium monohydride rHGa 1.663 1.715 0.052
AsN Arsenic mononitride rNAs 1.618 1.671 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
DCl Hydrochloric acid-d rDCl 1.275 1.326 0.052
BrF Bromine monofluoride rFBr 1.759 1.810 0.051
BN boron nitride rBN 1.325 1.375 0.050
BN boron nitride rBN 1.325 1.375 0.050
168 molecules.