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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.244 -107.256
CH3CH2SH ethanethiol rCH 1.095 1.808 0.713
Mg2 Magnesium diatomic rMgMg 3.891 3.373 -0.518
C3H6O 2-Propen-1-ol rOH 0.960 1.475 0.515
Ne2 Neon dimer rNeNe 3.100 2.598 -0.502
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.516 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH3CH2SH ethanethiol rCH 1.089 1.500 0.411
CH3CH2SH ethanethiol rCH 1.092 1.500 0.408
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
Ar2 Argon dimer rArAr 3.758 3.391 -0.367
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.473 0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.327
CH3CH2SH ethanethiol rCS 1.820 1.500 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
C3H3NO Oxazole rCH 1.075 1.376 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.484 0.281
CH3CH2SH ethanethiol rCC 1.528 1.808 0.280
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
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
B2 Boron diatomic rBB 1.590 1.365 -0.225
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.254 0.214
CH3CH2O Ethoxy radical rCC 1.521 1.316 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.199 -0.201
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
AlN Aluminum nitride rNAl 1.786 1.661 -0.125
Na2 Sodium diatomic rNaNa 3.079 2.967 -0.112
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C3H3NO Oxazole rCN 1.395 1.287 -0.109
SiP Silicon monophosphide rSiP 2.078 1.977 -0.100
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
LiCl- lithium chloride anion rLiCl 2.180 2.092 -0.088
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
CH3CHNOH Acetaldoxime rCC 1.550 1.472 -0.078
TiH Titanium monohydride rHTi 1.785 1.706 -0.078
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
C2H4O4 Formic acid dimer rCO 1.320 1.244 -0.076
CO Carbon monoxide rCO 1.128 1.201 0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.674 -0.069
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
AlP Aluminum monophosphide rAlP 2.260 2.199 -0.061
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.428 -0.060
C2 Carbon diatomic rCC 1.243 1.302 0.060
CHCCH2CH3 1-Butyne rCC 1.457 1.515 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
C3H5 Allyl radical rCC 1.428 1.372 -0.056
95 molecules.