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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 CISD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.573 2.113
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
Mg2 Magnesium diatomic rMgMg 3.891 4.502 0.612
C3H6O 2-Propen-1-ol rOH 0.960 1.512 0.552
Cu2 Copper dimer rCuCu 2.220 2.726 0.507
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3CH2SH ethanethiol rCH 1.089 1.545 0.456
CH3CH2SH ethanethiol rCH 1.092 1.545 0.453
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 1.549 0.436
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 1.533 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.513 0.402
Be2 Beryllium diatomic rBeBe 2.460 2.059 -0.401
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.453 0.366
C3H3NO Oxazole rCH 1.075 1.424 0.349
C4H8O2 1,3-Dioxane rCH 1.095 1.438 0.343
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
K2 Potassium dimer rKK 3.905 4.193 0.287
CH3CH2SH ethanethiol rCS 1.820 1.545 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.536 -0.260
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.536 -0.260
Al2 Aluminum diatomic rAlAl 2.701 2.951 0.250
Ar2 Argon dimer rArAr 3.758 3.997 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
KCl Potassium Chloride rKCl 2.667 2.884 0.217
CaH Calcium monohydride rHCa 2.003 2.214 0.212
Si2 Silicon diatomic rSiSi 2.246 2.047 -0.199
LiK Lithium Potassium rLiK 3.270 3.457 0.187
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
KH Potassium hydride rHK 2.243 2.396 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.743 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.743 0.147
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
CuF Copper monofluoride rCuF 1.745 1.625 -0.119
NCl nitrogen monochloride rNCl 1.611 1.728 0.117
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
O2 Oxygen diatomic rOO 1.208 1.321 0.113
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
CO Carbon monoxide rCO 1.128 1.235 0.106
SiP Silicon monophosphide rSiP 2.078 1.973 -0.105
C12H8 biphenylene rCC 1.432 1.533 0.101
HO2 Hydroperoxy radical rOO 1.331 1.431 0.100
HO2 Hydroperoxy radical rOO 1.331 1.431 0.100
CHCCH2CH3 1-Butyne rCC 1.457 1.554 0.097
OH- hydroxide anion rOH 0.964 1.061 0.097
NaK Sodium Potassium rNaK 3.589 3.686 0.097
O2 Oxygen diatomic rOO 1.208 1.303 0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
NaLi lithium sodium rLiNa 2.889 2.983 0.094
BrO Bromine monoxide rOBr 1.718 1.811 0.093
C3H3NO Oxazole rCN 1.395 1.302 -0.093
CH3OCl methyl hypochlorite rCO 1.389 1.482 0.093
Ne2+ Neon dimer cation rNeNe 1.765 1.672 -0.093
NO- nitric oxide anion rNO 1.258 1.348 0.090
He2+ helium dimer cation rHeHe 1.081 1.170 0.089
F2+ flourine diatomic cation rFF 1.322 1.411 0.089
NO- nitric oxide anion rNO 1.258 1.347 0.089
C2 Carbon diatomic rCC 1.243 1.331 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
O2+ diatomic oxygen cation rOO 1.116 1.203 0.086
O2+ diatomic oxygen cation rOO 1.116 1.203 0.086
KBr Potassium Bromide rKBr 2.821 2.907 0.086
O2- oxygen diatomic anion rOO 1.350 1.434 0.084
CuCl Copper monochloride rCuCl 2.051 1.968 -0.083
BC boron monocarbide rBC 1.491 1.410 -0.082
LiH Lithium Hydride rLiH 1.595 1.673 0.079
NaF sodium fluoride rNaF 1.926 1.848 -0.078
NF nitrogen fluoride rNF 1.317 1.392 0.075
ZnS Zinc sulfide rSZn 2.046 1.972 -0.075
HCNO fulminic acid rNO 1.199 1.273 0.074
HCNO fulminic acid rNO 1.199 1.273 0.074
HCNO fulminic acid rNO 1.199 1.273 0.074
CH2NOH formaldoxime rN-O 1.408 1.481 0.073
H2O3 Hydrogen trioxide rOO 1.428 1.500 0.072
CH2O2 Dioxirane rCO 1.388 1.459 0.072
CH3OCl methyl hypochlorite rOCl 1.674 1.745 0.071
LiCl lithium chloride rLiCl 2.021 2.089 0.069
NaH sodium hydride rNaH 1.887 1.955 0.068
LiS Lithium monosulfide rLiS 2.150 2.217 0.067
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
TiCl Titanium Monochloride rClTi 2.265 2.329 0.065
NCl nitrogen monochloride rNCl 1.611 1.675 0.064
N2O Nitrous oxide rNO 1.184 1.247 0.063
CH3CH2O Ethoxy radical rCC 1.521 1.459 -0.062
NH2OH hydroxylamine rNO 1.453 1.515 0.062
FO Oxygen monofluoride rFO 1.354 1.415 0.061
B2 Boron diatomic rBB 1.590 1.651 0.061
CH3I methyl iodide rCI 2.136 2.197 0.061
SeO Selenium monoxide rSeO 1.639 1.700 0.060
CH2O2 Dioxirane rOO 1.516 1.576 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
C3H8O2 1,3-Propanediol rCO 1.410 1.470 0.060
MgF2 Magnesium fluoride rFMg 1.770 1.711 -0.059
CF2 Difluoromethylene rCF 1.297 1.357 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
MgH+ magnesium monohydride cation rHMg 1.652 1.711 0.059
HN3 hydrogen azide rNH 0.975 1.032 0.057
ICl Iodine monochloride rClI 2.321 2.377 0.056
BH3NH3 borane ammonia rBN 1.645 1.700 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
H2O2 Hydrogen peroxide rOO 1.475 1.530 0.055
H2O2 Hydrogen peroxide rOO 1.475 1.530 0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
F2 Fluorine diatomic rFF 1.412 1.465 0.053
HCF Fluoromethylene rCH 1.138 1.088 -0.050
I2 Iodine diatomic rII 2.665 2.716 0.050
117 molecules.