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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.251 -107.249
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C3H6O 2-Propen-1-ol rOH 0.960 1.481 0.521
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.105 -0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
CH3CH2SH ethanethiol rCH 1.089 1.507 0.418
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.107 -0.415
CH3CH2SH ethanethiol rCH 1.092 1.507 0.415
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
ONNO NO dimer rNN 2.236 1.828 -0.408
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.513 0.400
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.510 0.397
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.108 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.480 0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
Ar2 Argon dimer rArAr 3.758 3.391 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
NH3NH3 Ammonia Dimer rCC 1.389 1.040 -0.349
Al2 Aluminum diatomic rAlAl 2.701 3.049 0.348
GaP Gallium monophosphide rPGa 2.110 2.449 0.339
GaP Gallium monophosphide rPGa 2.110 2.449 0.339
GaP Gallium monophosphide rPGa 2.110 2.449 0.339
GaP Gallium monophosphide rPGa 2.110 2.449 0.339
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.507 -0.313
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
C3H3NO Oxazole rCH 1.075 1.381 0.306
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.502 -0.294
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.502 -0.294
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.487 0.284
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
GaP Gallium monophosphide rPGa 2.240 2.449 0.209
GaP Gallium monophosphide rPGa 2.240 2.449 0.209
GaP Gallium monophosphide rPGa 2.240 2.449 0.209
GaP Gallium monophosphide rPGa 2.240 2.449 0.209
B2 Boron diatomic rBB 1.590 1.387 -0.203
CH3CH2O Ethoxy radical rCC 1.521 1.322 -0.199
GaP Gallium monophosphide rPGa 2.250 2.449 0.199
GaP Gallium monophosphide rPGa 2.250 2.449 0.199
GaP Gallium monophosphide rPGa 2.250 2.449 0.199
GaP Gallium monophosphide rPGa 2.250 2.449 0.199
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
GaP Gallium monophosphide rPGa 2.110 2.218 0.108
ClFO3 Perchloryl fluoride rFCl 1.598 1.706 0.108
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
C12H8 biphenylene rCC 1.524 1.420 -0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
C3H3NO Oxazole rCN 1.395 1.294 -0.101
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.692 0.089
Na2Cl2 Disodium dichloride rNaCl 2.584 2.498 -0.086
SiP Silicon monophosphide rSiP 2.078 1.995 -0.083
CO Carbon monoxide rCO 1.128 1.210 0.082
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.500 -0.080
TiH Titanium monohydride rHTi 1.785 1.705 -0.079
CH3O Methoxy radical rCO 1.405 1.326 -0.079
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
HClO4 perchloric acid rOCl 1.641 1.718 0.077
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
C2 Carbon diatomic rCC 1.243 1.318 0.075
C2 Carbon diatomic rCC 1.243 1.318 0.075
BHCl2 Borane, dichloro- rBH 1.130 1.204 0.074
HClO4 perchloric acid rOCl 1.404 1.478 0.074
CH3CHNOH Acetaldoxime rCC 1.550 1.477 -0.073
F2SO Thionyl Fluoride rFS 1.585 1.656 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.071
SiC silicon monocarbide rCSi 1.722 1.653 -0.069
SiC silicon monocarbide rCSi 1.722 1.653 -0.069
C2H4O4 Formic acid dimer rCO 1.320 1.251 -0.069
ClFO3 Perchloryl fluoride rClO 1.400 1.467 0.067
C5H10 2-Pentene, (E)- rCC 1.576 1.509 -0.067
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.606 0.067
HCO Formyl radical rCH 1.080 1.145 0.065
HCO Formyl radical rCH 1.080 1.145 0.065
C12H8 biphenylene rCC 1.432 1.496 0.064
C12H8 biphenylene rCC 1.432 1.496 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.565 0.064
OClO Chlorine dioxide rClO 1.470 1.534 0.064
OClO Chlorine dioxide rClO 1.470 1.534 0.064
SF4 Sulfur tetrafluoride rSF 1.545 1.609 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
HPO HPO rPH 1.433 1.497 0.064
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
SiF3 Silicon trifluoride radical rFSi 1.565 1.627 0.062
PF3 Phosphorus trifluoride rFP 1.561 1.623 0.062
H2SO4 Sulfuric acid rSO 1.574 1.635 0.061
SiF+ silicon monofluoride cation rFSi 1.527 1.587 0.060
SiF+ silicon monofluoride cation rFSi 1.527 1.587 0.060
C2H4O4 Formic acid dimer rCO 1.217 1.277 0.060
LiCl- lithium chloride anion rLiCl 2.180 2.120 -0.060
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
C2H6O2S Dimethyl sulfone rSO 1.431 1.490 0.059
SiF silicon monofluoride rSiF 1.604 1.662 0.058
SiF silicon monofluoride rSiF 1.604 1.662 0.058
F3PO Phosphoryl fluoride rFP 1.524 1.582 0.058
HN3 hydrogen azide rNH 0.975 1.031 0.056
SO2 Sulfur dioxide rSO 1.432 1.488 0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 0.055
SO3 Sulfur trioxide rSO 1.418 1.472 0.055
C6H5NH2 aniline rCN 1.431 1.376 -0.055
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.495 -0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.055
SiH3F monofluorosilane rSiF 1.595 1.649 0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
S2Cl2 Disulfur dichloride rSCl 2.057 2.111 0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
HClO4 perchloric acid rOCl 1.414 1.467 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
PF phosphorus monofluoride rFP 1.593 1.646 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
HCNO fulminic acid rHC 1.027 1.078 0.051
HCNO fulminic acid rHC 1.027 1.078 0.051
SSO Disulfur monoxide rSO 1.456 1.507 0.051
F2SO Thionyl Fluoride rOS 1.413 1.464 0.051
NaLi lithium sodium rLiNa 2.889 2.838 -0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.584 0.050
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
AlH+ aluminum monohydride cation rHAl 1.602 1.652 0.050
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.763 0.050
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.104 0.050
172 molecules.