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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 LSDA/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.308 -107.192
H2ONH3 Water Ammonia Dimer rNH 2.983 1.748 -1.235
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
CH3CH2SH ethanethiol rCH 1.095 1.813 0.718
Ne2 Neon dimer rNeNe 3.100 2.438 -0.662
C3H6O 2-Propen-1-ol rOH 0.960 1.477 0.517
Mg2 Magnesium diatomic rMgMg 3.891 3.377 -0.513
Mg2 Magnesium diatomic rMgMg 3.891 3.378 -0.513
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.518 0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH3CH2SH ethanethiol rCH 1.089 1.504 0.415
CH3CH2SH ethanethiol rCH 1.089 1.502 0.413
CH3CH2SH ethanethiol rCH 1.092 1.504 0.412
CH3CH2SH ethanethiol rCH 1.092 1.502 0.410
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.498 0.406
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.510 0.397
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.507 0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.476 0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
Al2 Aluminum diatomic rAlAl 2.701 3.058 0.357
AlP Aluminum monophosphide rAlP 2.400 2.063 -0.337
AlP Aluminum monophosphide rAlP 2.400 2.063 -0.337
AlP Aluminum monophosphide rAlP 2.400 2.063 -0.337
Ar2 Argon dimer rArAr 3.758 3.423 -0.335
ONNO NO dimer rNN 2.236 1.906 -0.330
CH3CH2SH ethanethiol rCS 1.820 1.502 -0.318
CH3CH2SH ethanethiol rCS 1.820 1.504 -0.316
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
C3H3NO Oxazole rCH 1.075 1.377 0.301
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.498 -0.298
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.499 -0.297
C4H8O2 1,3-Dioxane rCH 1.095 1.390 0.295
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
CH3CH2SH ethanethiol rCC 1.528 1.813 0.285
C4H8O2 Ethyl acetate rCO 1.203 1.487 0.284
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
GaP Gallium monophosphide rPGa 2.110 2.379 0.269
GaP Gallium monophosphide rPGa 2.110 2.379 0.269
GaP Gallium monophosphide rPGa 2.110 2.379 0.269
GaP Gallium monophosphide rPGa 2.110 2.379 0.269
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
Al2 Aluminum diatomic rAlAl 2.701 2.458 -0.243
B2 Boron diatomic rBB 1.590 1.366 -0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
CH3CH2O Ethoxy radical rCC 1.521 1.318 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.043 -0.203
AlP Aluminum monophosphide rAlP 2.400 2.197 -0.203
AlP Aluminum monophosphide rAlP 2.400 2.197 -0.203
AlP Aluminum monophosphide rAlP 2.400 2.197 -0.203
AlP Aluminum monophosphide rAlP 2.260 2.063 -0.197
AlP Aluminum monophosphide rAlP 2.260 2.063 -0.197
AlP Aluminum monophosphide rAlP 2.260 2.063 -0.197
NaK Sodium Potassium rNaK 3.589 3.394 -0.195
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
GaP Gallium monophosphide rPGa 2.240 2.379 0.139
GaP Gallium monophosphide rPGa 2.240 2.379 0.139
GaP Gallium monophosphide rPGa 2.240 2.379 0.139
GaP Gallium monophosphide rPGa 2.240 2.379 0.139
He2+ helium dimer cation rHeHe 1.081 1.216 0.135
GaP Gallium monophosphide rPGa 2.250 2.379 0.129
GaP Gallium monophosphide rPGa 2.250 2.379 0.129
GaP Gallium monophosphide rPGa 2.250 2.379 0.129
GaP Gallium monophosphide rPGa 2.250 2.379 0.129
AlN Aluminum nitride rNAl 1.786 1.664 -0.123
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C12H8 biphenylene rCC 1.524 1.416 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
C3H3NO Oxazole rCN 1.395 1.288 -0.108
SiP Silicon monophosphide rSiP 2.078 1.976 -0.101
SiP Silicon monophosphide rSiP 2.078 1.977 -0.101
ClFO3 Perchloryl fluoride rFCl 1.598 1.695 0.097
Na2 Sodium diatomic rNaNa 3.079 2.983 -0.096
KF Potassium Fluoride rKF 2.171 2.077 -0.094
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.694 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
Na2Cl2 Disodium dichloride rNaCl 2.584 2.498 -0.086
GaCl3 Gallium trichloride rClGa 2.180 2.095 -0.085
CH3O Methoxy radical rCO 1.405 1.321 -0.084
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.497 -0.083
Ne2+ Neon dimer cation rNeNe 1.765 1.848 0.083
K2 Potassium dimer rKK 3.905 3.822 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.919 0.079
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
CH3CHNOH Acetaldoxime rCC 1.550 1.472 -0.078
CO Carbon monoxide rCO 1.128 1.205 0.076
ClS2 Sulfur chloride rSCl 2.071 2.147 0.076
CH3CHNOH Acetaldoxime rCC 1.550 1.474 -0.076
TiH Titanium monohydride rHTi 1.785 1.711 -0.074
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
S2Cl2 Disulfur dichloride rSCl 2.057 2.128 0.071
GaP Gallium monophosphide rPGa 2.450 2.379 -0.071
GaP Gallium monophosphide rPGa 2.450 2.379 -0.071
GaP Gallium monophosphide rPGa 2.450 2.379 -0.071
GaP Gallium monophosphide rPGa 2.450 2.379 -0.071
C5H10 2-Pentene, (E)- rCC 1.576 1.506 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
LiCl- lithium chloride anion rLiCl 2.180 2.112 -0.068
BrF5 bromine pentafluoride rFBr 1.689 1.756 0.067
BHCl2 Borane, dichloro- rBH 1.130 1.195 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
KBr Potassium Bromide rKBr 2.821 2.757 -0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
AlP Aluminum monophosphide rAlP 2.260 2.197 -0.063
AlP Aluminum monophosphide rAlP 2.260 2.197 -0.063
AlP Aluminum monophosphide rAlP 2.260 2.197 -0.063
SOCl2 thionyl chloride rSCl 2.076 2.137 0.061
CHCCH2CH3 1-Butyne rCC 1.457 1.517 0.060
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
HCO Formyl radical rCH 1.080 1.140 0.060
C12H8 biphenylene rCC 1.432 1.492 0.060
C12H8 biphenylene rCC 1.432 1.492 0.060
HPO HPO rPH 1.433 1.493 0.060
C6H5NH2 aniline rCN 1.431 1.371 -0.060
CuO Copper Monoxide rCuO 1.724 1.665 -0.059
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.491 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.348 -0.057
C5H6 1,3-Cyclopentadiene rCC 1.540 1.483 -0.057
HClO4 perchloric acid rOCl 1.641 1.697 0.056
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.504 -0.056
CaF Calcium monofluoride rFCa 1.967 1.912 -0.055
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.418 -0.054
BrF3 Bromine trifluoride rFBr 1.721 1.775 0.054
C3H5 Allyl radical rCC 1.428 1.374 -0.054
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.395 -0.053
KCl Potassium Chloride rKCl 2.667 2.613 -0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
C6H5OCH3 Anisole rCO 1.399 1.348 -0.051
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.764 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.489 -0.051
163 molecules.