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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 B1B95/TZVP

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 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.488 0.528
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.527 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.513 0.424
CH3CH2SH ethanethiol rCH 1.092 1.513 0.421
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.488 0.377
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 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
CH3CH2SH ethanethiol rCS 1.820 1.513 -0.307
C3H3NO Oxazole rCH 1.075 1.381 0.306
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C4H8O2 Ethyl acetate rCO 1.203 1.497 0.294
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.274 0.234
Mg2 Magnesium diatomic rMgMg 3.891 4.117 0.226
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 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
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
CaH Calcium monohydride rHCa 2.003 2.168 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
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 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
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 1.282 -0.113
C12H8 biphenylene rCC 1.524 1.412 -0.112
C12H8 biphenylene rCC 1.524 1.412 -0.112
LiK Lithium Potassium rLiK 3.270 3.376 0.106
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
Ne2+ Neon dimer cation rNeNe 1.765 1.850 0.085
SiC silicon monocarbide rCSi 1.722 1.645 -0.077
B2 Boron diatomic rBB 1.590 1.516 -0.074
K2 Potassium dimer rKK 3.905 3.975 0.070
CO Carbon monoxide rCO 1.128 1.198 0.069
CHCCH2CH3 1-Butyne rCC 1.457 1.526 0.069
C12H8 biphenylene rCC 1.432 1.499 0.067
C12H8 biphenylene rCC 1.432 1.499 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.394 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
GaCl3 Gallium trichloride rClGa 2.180 2.117 -0.064
BN boron nitride rBN 1.325 1.262 -0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
C2 Carbon diatomic rCC 1.243 1.299 0.056
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.659 0.056
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.376 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
86 molecules.