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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 MP3/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.813 1.922
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
Ar2 Argon dimer rArAr 3.758 4.309 0.551
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.406 0.319
C3H3NO Oxazole rCH 1.075 1.392 0.316
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.758 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.758 0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
C3H3NO Oxazole rCN 1.395 1.286 -0.109
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
C12H8 biphenylene rCC 1.524 1.422 -0.102
C12H8 biphenylene rCC 1.432 1.511 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
SiP Silicon monophosphide rSiP 2.078 2.006 -0.071
B2 Boron diatomic rBB 1.590 1.523 -0.067
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
C2 Carbon diatomic rCC 1.243 1.305 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
BN boron nitride rBN 1.325 1.269 -0.056
VO Vanadium monoxide rVO 1.589 1.534 -0.056
ScF Scandium monofluoride rFSc 1.788 1.842 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
77 molecules.