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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 mPW1PW91/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.300 -107.200
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Ar2 Argon dimer rArAr 3.758 4.466 0.708
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
Mg2 Magnesium diatomic rMgMg 3.891 3.600 -0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ne2 Neon dimer rNeNe 3.100 3.292 0.192
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
CH3CH2O Ethoxy radical rCC 1.521 1.359 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
C3H3NO Oxazole rCN 1.395 1.284 -0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
B2 Boron diatomic rBB 1.590 1.516 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
C12H8 biphenylene rCC 1.432 1.500 0.068
CO Carbon monoxide rCO 1.128 1.195 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.066
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
C2 Carbon diatomic rCC 1.243 1.301 0.058
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
76 molecules.