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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.322 -107.178
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
Ar2 Argon dimer rArAr 3.758 4.132 0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
GaP Gallium monophosphide rPGa 2.450 2.106 -0.344
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
C3H3NO Oxazole rCH 1.075 1.395 0.320
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
AlP Aluminum monophosphide rAlP 2.400 2.104 -0.296
AlP Aluminum monophosphide rAlP 2.400 2.104 -0.296
AlP Aluminum monophosphide rAlP 2.400 2.104 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
GaP Gallium monophosphide rPGa 2.110 2.266 0.156
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.250 2.106 -0.144
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
GaP Gallium monophosphide rPGa 2.240 2.106 -0.134
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
C12H8 biphenylene rCC 1.524 1.428 -0.096
C3H3NO Oxazole rCN 1.395 1.300 -0.095
Be2 Beryllium diatomic rBeBe 2.460 2.555 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
C2 Carbon diatomic rCC 1.243 1.325 0.083
C12H8 biphenylene rCC 1.432 1.513 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.792 0.079
AlCl Aluminum monochloride rAlCl 2.130 2.203 0.073
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.608 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.630 0.065
SiF silicon monofluoride rSiF 1.604 1.669 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.092 0.062
B2 Boron diatomic rBB 1.590 1.652 0.062
SiF+ silicon monofluoride cation rFSi 1.527 1.588 0.061
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.461 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.652 0.056
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
B2 Boron diatomic rBB 1.590 1.535 -0.055
SF Monosulfur monofluoride rSF 1.599 1.654 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
SCl sulfur monochloride rSCl 1.975 2.027 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
88 molecules.