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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 PBE1PBE/6-311G*

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 1.823 0.728
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
AlP Aluminum monophosphide rAlP 2.400 2.072 -0.328
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.398 0.311
Mg2 Magnesium diatomic rMgMg 3.891 3.582 -0.308
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Ar2 Argon dimer rArAr 3.758 4.022 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
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 2.072 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.072 -0.188
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
GaP Gallium monophosphide rPGa 2.110 2.232 0.122
C3H3NO Oxazole rCN 1.395 1.286 -0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
K2 Potassium dimer rKK 3.905 4.012 0.107
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
Ne2+ Neon dimer cation rNeNe 1.765 1.839 0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
B2 Boron diatomic rBB 1.590 1.520 -0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.667 0.064
C2 Carbon diatomic rCC 1.243 1.305 0.063
BN boron nitride rBN 1.325 1.263 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
TiH Titanium monohydride rHTi 1.785 1.732 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
81 molecules.