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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
Ne2 Neon dimer rNeNe 3.100 2.484 -0.616
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Mg2 Magnesium diatomic rMgMg 3.891 3.552 -0.338
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.397 0.310
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
AlP Aluminum monophosphide rAlP 2.400 2.211 -0.189
AlP Aluminum monophosphide rAlP 2.400 2.211 -0.189
AlP Aluminum monophosphide rAlP 2.400 2.211 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
Ar2 Argon dimer rArAr 3.758 3.876 0.118
LiK Lithium Potassium rLiK 3.270 3.382 0.112
K2 Potassium dimer rKK 3.905 4.016 0.111
C3H3NO Oxazole rCN 1.395 1.288 -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 1.418 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
SiC silicon monocarbide rCSi 1.722 1.637 -0.085
CaH Calcium monohydride rHCa 2.003 2.085 0.082
Li2 Lithium diatomic rLiLi 2.673 2.749 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.073
CO Carbon monoxide rCO 1.128 1.201 0.073
C12H8 biphenylene rCC 1.432 1.500 0.068
C12H8 biphenylene rCC 1.432 1.500 0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
As4 Arsenic tetramer rAsAs 2.435 2.368 -0.067
C2 Carbon diatomic rCC 1.243 1.307 0.065
GaAs Gallium arsenide rGaAs 2.530 2.465 -0.065
BN boron nitride rBN 1.325 1.266 -0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
GaAs Gallium arsenide rGaAs 2.530 2.471 -0.059
B2 Boron diatomic rBB 1.590 1.643 0.053
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
85 molecules.