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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
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 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
Ar2 Argon dimer rArAr 3.758 4.150 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
GaP Gallium monophosphide rPGa 2.450 2.089 -0.361
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.389 0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.086 -0.314
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
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
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.086 -0.174
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
GaP Gallium monophosphide rPGa 2.250 2.089 -0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
GaP Gallium monophosphide rPGa 2.240 2.089 -0.151
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
PF3 Phosphorus trifluoride rFP 1.561 1.678 0.117
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C12H8 biphenylene rCC 1.524 1.419 -0.105
C3H3NO Oxazole rCN 1.395 1.292 -0.104
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C12H8 biphenylene rCC 1.432 1.506 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
B2 Boron diatomic rBB 1.590 1.518 -0.072
FNO Nitrosyl fluoride rNF 1.512 1.444 -0.068
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
ClNO2 Nitryl chloride rNCl 1.840 1.902 0.062
SiC silicon monocarbide rCSi 1.722 1.661 -0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
85 molecules.