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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 HSEh1PBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
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 1.510 0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.488 0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
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 2.080 -0.320
AlP Aluminum monophosphide rAlP 2.400 2.080 -0.320
AlP Aluminum monophosphide rAlP 2.400 2.080 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C4H8O2 Ethyl acetate rCO 1.203 1.498 0.295
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
Ar2 Argon dimer rArAr 3.758 4.011 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.080 -0.180
AlP Aluminum monophosphide rAlP 2.260 2.080 -0.180
AlP Aluminum monophosphide rAlP 2.260 2.080 -0.180
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 1.358 -0.163
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 2.080 -0.140
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.731 0.134
ClF3 Chlorine trifluoride rFCl 1.597 1.731 0.134
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
C3H3NO Oxazole rCN 1.395 1.285 -0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
C12H8 biphenylene rCC 1.432 1.499 0.067
CO Carbon monoxide rCO 1.128 1.196 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
BN boron nitride rBN 1.325 1.262 -0.063
C2 Carbon diatomic rCC 1.243 1.301 0.059
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
B2 Boron diatomic rBB 1.590 1.640 0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
77 molecules.