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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 B2PLYP=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
Ar2 Argon dimer rArAr 3.758 4.177 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
C3H3NO Oxazole rCH 1.075 1.387 0.312
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
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
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
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
C12H8 biphenylene rCC 1.524 1.417 -0.107
C3H3NO Oxazole rCN 1.395 1.290 -0.105
B2 Boron diatomic rBB 1.590 1.515 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.308 0.066
SiC silicon monocarbide rCSi 1.722 1.658 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
70 molecules.