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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
VO Vanadium monoxide rVO 1.589 0.739 -0.850
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
Mg2 Magnesium diatomic rMgMg 3.891 4.469 0.578
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
CH3CH2SH ethanethiol rCH 1.089 1.544 0.455
CH3CH2SH ethanethiol rCH 1.092 1.544 0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.535 0.443
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
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 1.088 -0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.513 0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.451 0.364
C3H3NO Oxazole rCH 1.075 1.423 0.348
C4H8O2 1,3-Dioxane rCH 1.095 1.437 0.342
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
K2 Potassium dimer rKK 3.905 4.187 0.281
CH3CH2SH ethanethiol rCS 1.820 1.544 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.535 -0.261
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.536 -0.260
Al2 Aluminum diatomic rAlAl 2.701 2.948 0.247
Ar2 Argon dimer rArAr 3.758 3.999 0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
KCl Potassium Chloride rKCl 2.667 2.883 0.217
CaH Calcium monohydride rHCa 2.003 2.207 0.205
Si2 Silicon diatomic rSiSi 2.246 2.043 -0.203
LiK Lithium Potassium rLiK 3.270 3.453 0.183
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
KH Potassium hydride rHK 2.243 2.387 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
C5H8O Cyclopentanone rCH 1.095 1.222 0.127
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
SiP Silicon monophosphide rSiP 2.078 1.967 -0.110
NCl nitrogen monochloride rNCl 1.611 1.718 0.107
O2 Oxygen diatomic rOO 1.208 1.314 0.107
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
C12H8 biphenylene rCC 1.432 1.533 0.101
CHCCH2CH3 1-Butyne rCC 1.457 1.554 0.097
AlN Aluminum nitride rNAl 1.786 1.691 -0.095
C12H8 biphenylene rCC 1.524 1.429 -0.095
C3H3NO Oxazole rCN 1.395 1.302 -0.094
OH- hydroxide anion rOH 0.964 1.058 0.094
Ne2+ Neon dimer cation rNeNe 1.765 1.672 -0.093
NaK Sodium Potassium rNaK 3.589 3.681 0.092
O2 Oxygen diatomic rOO 1.208 1.298 0.090
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
NaLi lithium sodium rLiNa 2.889 2.978 0.089
He2+ helium dimer cation rHeHe 1.081 1.169 0.088
KBr Potassium Bromide rKBr 2.821 2.907 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
CuCl Copper monochloride rCuCl 2.051 1.966 -0.085
BC boron monocarbide rBC 1.491 1.576 0.085
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
BrO Bromine monoxide rOBr 1.718 1.800 0.082
NaF sodium fluoride rNaF 1.926 1.845 -0.081
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
O2- oxygen diatomic anion rOO 1.350 1.428 0.078
NO- nitric oxide anion rNO 1.258 1.333 0.075
ZnS Zinc sulfide rSZn 2.046 1.972 -0.075
LiH Lithium Hydride rLiH 1.595 1.669 0.075
NO- nitric oxide anion rNO 1.258 1.330 0.072
CH2NOH formaldoxime rN-O 1.408 1.478 0.070
CH2O2 Dioxirane rCO 1.388 1.457 0.069
HCNO fulminic acid rNO 1.199 1.267 0.068
H2O3 Hydrogen trioxide rOO 1.428 1.496 0.068
LiCl lithium chloride rLiCl 2.021 2.089 0.068
HCNO fulminic acid rNO 1.199 1.267 0.068
HCNO fulminic acid rNO 1.199 1.267 0.068
CH3OCl methyl hypochlorite rOCl 1.674 1.741 0.067
SiP Silicon monophosphide rSiP 2.078 2.010 -0.067
NF nitrogen fluoride rNF 1.317 1.383 0.066
TiCl Titanium Monochloride rClTi 2.265 2.331 0.066
LiS Lithium monosulfide rLiS 2.150 2.215 0.065
CH3CH2O Ethoxy radical rCC 1.521 1.458 -0.063
MgF2 Magnesium fluoride rFMg 1.770 1.709 -0.061
NaH sodium hydride rNaH 1.887 1.947 0.061
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
CH3I methyl iodide rCI 2.136 2.195 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
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
SeO Selenium monoxide rSeO 1.639 1.697 0.057
CF2 Difluoromethylene rCF 1.297 1.354 0.057
HCF Fluoromethylene rCF 1.305 1.362 0.057
NH2OH hydroxylamine rNO 1.453 1.510 0.057
N2O Nitrous oxide rNO 1.184 1.240 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.055
ICl Iodine monochloride rClI 2.321 2.375 0.054
BH3NH3 borane ammonia rBN 1.645 1.699 0.053
MgH+ magnesium monohydride cation rHMg 1.652 1.704 0.052
CH2O2 Dioxirane rOO 1.516 1.568 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.051
SO Sulfur monoxide rSO 1.481 1.533 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
115 molecules.