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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 CCSD=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.922 2.462
Mg2 Magnesium diatomic rMgMg 3.891 5.289 1.399
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
Ar2 Argon dimer rArAr 3.758 4.157 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
C3H3NO Oxazole rCH 1.075 1.399 0.324
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.126 -0.274
AlP Aluminum monophosphide rAlP 2.400 2.126 -0.274
AlP Aluminum monophosphide rAlP 2.400 2.126 -0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.307 0.267
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
AlP Aluminum monophosphide rAlP 2.400 2.264 -0.136
AlP Aluminum monophosphide rAlP 2.400 2.264 -0.136
AlP Aluminum monophosphide rAlP 2.400 2.264 -0.136
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
AlP Aluminum monophosphide rAlP 2.260 2.126 -0.134
AlP Aluminum monophosphide rAlP 2.260 2.126 -0.134
AlP Aluminum monophosphide rAlP 2.260 2.126 -0.134
Na2 Sodium diatomic rNaNa 3.079 3.211 0.132
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
C3H3NO Oxazole rCN 1.395 1.299 -0.097
AlP Aluminum monophosphide rAlP 2.220 2.126 -0.094
AlP Aluminum monophosphide rAlP 2.220 2.126 -0.094
AlP Aluminum monophosphide rAlP 2.220 2.126 -0.094
C12H8 biphenylene rCC 1.524 1.434 -0.090
C12H8 biphenylene rCC 1.524 1.434 -0.090
C12H8 biphenylene rCC 1.432 1.521 0.089
C12H8 biphenylene rCC 1.432 1.521 0.089
C2 Carbon diatomic rCC 1.243 1.331 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.675 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
BrO Bromine monoxide rOBr 1.718 1.786 0.068
SiF+ silicon monofluoride cation rFSi 1.527 1.594 0.067
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
SiF silicon monofluoride rSiF 1.604 1.665 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.593 0.054
LiS Lithium monosulfide rLiS 2.150 2.203 0.054
F2SO Thionyl Fluoride rFS 1.585 1.638 0.053
SF Monosulfur monofluoride rSF 1.599 1.650 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
89 molecules.