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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 B3LYPultrafine/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
Ar2 Argon dimer rArAr 3.758 4.815 1.057
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
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 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C3H3NO Oxazole rCH 1.075 1.393 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.180
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.180
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
AlP Aluminum monophosphide rAlP 2.400 2.250 -0.150
AlP Aluminum monophosphide rAlP 2.400 2.250 -0.150
AlP Aluminum monophosphide rAlP 2.400 2.250 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.114 -0.126
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
C3H3NO Oxazole rCN 1.395 1.296 -0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
C12H8 biphenylene rCC 1.524 1.426 -0.098
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.701 0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
F2SO Thionyl Fluoride rFS 1.585 1.665 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.107 0.077
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.612 0.073
C2 Carbon diatomic rCC 1.243 1.316 0.073
GaAs Gallium arsenide rGaAs 2.530 2.601 0.071
Ne2+ Neon dimer cation rNeNe 1.765 1.836 0.071
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.784 0.071
GaCl Gallium monochloride rClGa 2.202 2.270 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
GaAs Gallium arsenide rGaAs 2.530 2.597 0.067
SiF silicon monofluoride rSiF 1.604 1.669 0.065
B2 Boron diatomic rBB 1.590 1.653 0.063
SiC silicon monocarbide rCSi 1.722 1.660 -0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
SiF+ silicon monofluoride cation rFSi 1.527 1.588 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.656 0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.084 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.056
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.461 0.056
SF5Cl sulfur chloropentafluoride rFS 1.576 1.631 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
BN boron nitride rBN 1.325 1.270 -0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SF Monosulfur monofluoride rSF 1.599 1.653 0.053
H2S2 Disulfane rSS 2.056 2.110 0.053
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
AsCl3 Arsenous trichloride rClAs 2.166 2.216 0.050
106 molecules.