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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
Ne2 Neon dimer rNeNe 3.100 2.369 -0.731
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
C3H6O 2-Propen-1-ol rOH 0.960 1.482 0.522
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.108 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH3CH2SH ethanethiol rCH 1.089 1.507 0.418
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CH2SH ethanethiol rCH 1.092 1.507 0.415
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.110 -0.412
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.509 0.396
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.112 -0.384
Ar2 Argon dimer rArAr 3.758 3.376 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.481 0.370
Al2 Aluminum diatomic rAlAl 2.701 3.068 0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.394 1.030 -0.364
NH3NH3 Ammonia Dimer rCC 1.394 1.030 -0.364
ONNO NO dimer rNN 2.236 1.881 -0.355
NH3NH3 Ammonia Dimer rCC 1.389 1.038 -0.351
NH3NH3 Ammonia Dimer rCC 1.389 1.038 -0.351
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
AlP Aluminum monophosphide rAlP 2.400 2.084 -0.316
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.507 -0.313
C3H3NO Oxazole rCH 1.075 1.380 0.305
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.391 0.296
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.490 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
B2 Boron diatomic rBB 1.590 1.388 -0.202
CH3CH2O Ethoxy radical rCC 1.521 1.319 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.084 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
AlN Aluminum nitride rNAl 1.786 1.679 -0.108
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
GaP Gallium monophosphide rPGa 2.110 2.216 0.106
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
C3H3NO Oxazole rCN 1.395 1.295 -0.101
Na2 Sodium diatomic rNaNa 3.079 2.978 -0.101
ClFO3 Perchloryl fluoride rFCl 1.598 1.692 0.094
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.690 0.087
CO Carbon monoxide rCO 1.128 1.213 0.085
SiP Silicon monophosphide rSiP 2.078 1.994 -0.084
CH3O Methoxy radical rCO 1.405 1.322 -0.083
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.502 -0.078
BHCl2 Borane, dichloro- rBH 1.130 1.208 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
TiH Titanium monohydride rHTi 1.785 1.707 -0.077
C2 Carbon diatomic rCC 1.243 1.318 0.076
C2 Carbon diatomic rCC 1.243 1.318 0.076
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
SO2F2 Sulfuryl fluoride rFS 1.530 1.605 0.075
Na2Cl2 Disodium dichloride rNaCl 2.584 2.512 -0.072
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
HPO HPO rPH 1.433 1.505 0.072
CH3CHNOH Acetaldoxime rCC 1.550 1.478 -0.072
HCO Formyl radical rCH 1.080 1.151 0.071
HCO Formyl radical rCH 1.080 1.151 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.070
SiF+ silicon monofluoride cation rFSi 1.527 1.596 0.069
SiF+ silicon monofluoride cation rFSi 1.527 1.596 0.069
SiC silicon monocarbide rCSi 1.722 1.653 -0.069
SiC silicon monocarbide rCSi 1.722 1.653 -0.069
HClO4 perchloric acid rOCl 1.404 1.473 0.069
C5H10 2-Pentene, (E)- rCC 1.576 1.508 -0.068
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.606 0.067
BrF5 bromine pentafluoride rFBr 1.689 1.755 0.066
HClO4 perchloric acid rOCl 1.641 1.706 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
SiF3 Silicon trifluoride radical rFSi 1.565 1.630 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
C12H8 biphenylene rCC 1.432 1.496 0.064
C12H8 biphenylene rCC 1.432 1.496 0.064
OClO Chlorine dioxide rClO 1.470 1.533 0.064
OClO Chlorine dioxide rClO 1.470 1.533 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
SF4 Sulfur tetrafluoride rSF 1.545 1.608 0.063
CHCCH2CH3 1-Butyne rCC 1.457 1.519 0.062
ClFO3 Perchloryl fluoride rClO 1.400 1.462 0.062
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.061
H2SO4 Sulfuric acid rSO 1.574 1.633 0.059
HN3 hydrogen azide rNH 0.975 1.033 0.058
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
F3PO Phosphoryl fluoride rFP 1.524 1.582 0.058
PO- phosphorus monoxide anion rOP 1.540 1.597 0.057
PF3 Phosphorus trifluoride rFP 1.561 1.617 0.056
C6H5NH2 aniline rCN 1.431 1.375 -0.056
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
ClS2 Sulfur chloride rSCl 2.071 2.126 0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
C5H12O Butane, 1-methoxy- rCO 1.448 1.394 -0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
S2Cl2 Disulfur dichloride rSCl 2.057 2.111 0.054
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.496 -0.054
BrF3 Bromine trifluoride rFBr 1.721 1.775 0.054
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
HCNO fulminic acid rHC 1.027 1.080 0.053
HCNO fulminic acid rHC 1.027 1.080 0.053
SiF silicon monofluoride rSiF 1.604 1.658 0.053
SiF silicon monofluoride rSiF 1.604 1.658 0.053
AlH+ aluminum monohydride cation rHAl 1.602 1.655 0.053
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.107 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
SO3 Sulfur trioxide rSO 1.418 1.470 0.053
PF5 Phosphorus pentafluoride rPF 1.534 1.587 0.053
B2 Boron diatomic rBB 1.590 1.538 -0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
C2H6O2S Dimethyl sulfone rSO 1.431 1.483 0.052
HCNO fulminic acid rHC 1.027 1.079 0.052
SiF4 Silicon tetrafluoride rSiF 1.554 1.605 0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
BN boron nitride rBN 1.325 1.275 -0.050
BN boron nitride rBN 1.325 1.275 -0.050
175 molecules.