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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
Be2 Beryllium diatomic rBeBe 2.460 4.968 2.508
Mg2 Magnesium diatomic rMgMg 3.891 5.403 1.513
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.047 -0.413
Ar2 Argon dimer rArAr 3.758 4.167 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
Ne2 Neon dimer rNeNe 3.100 2.754 -0.346
C3H3NO Oxazole rCH 1.075 1.400 0.325
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
GaP Gallium monophosphide rPGa 2.450 2.130 -0.320
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.312 0.272
AlP Aluminum monophosphide rAlP 2.400 2.128 -0.272
AlP Aluminum monophosphide rAlP 2.400 2.128 -0.272
AlP Aluminum monophosphide rAlP 2.400 2.128 -0.272
ClF3 Chlorine trifluoride rFCl 1.597 1.777 0.180
ClF3 Chlorine trifluoride rFCl 1.597 1.777 0.180
GaP Gallium monophosphide rPGa 2.450 2.280 -0.170
GaP Gallium monophosphide rPGa 2.450 2.280 -0.170
GaP Gallium monophosphide rPGa 2.450 2.280 -0.170
GaP Gallium monophosphide rPGa 2.450 2.280 -0.170
GaP Gallium monophosphide rPGa 2.110 2.280 0.170
GaP Gallium monophosphide rPGa 2.110 2.280 0.170
GaP Gallium monophosphide rPGa 2.110 2.280 0.170
GaP Gallium monophosphide rPGa 2.110 2.280 0.170
CH3CH2O Ethoxy radical rCC 1.521 1.385 -0.136
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.107 -0.133
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.260 2.128 -0.132
AlP Aluminum monophosphide rAlP 2.260 2.128 -0.132
AlP Aluminum monophosphide rAlP 2.260 2.128 -0.132
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
GaP Gallium monophosphide rPGa 2.250 2.130 -0.120
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
GaP Gallium monophosphide rPGa 2.240 2.130 -0.110
C3H3NO Oxazole rCN 1.395 1.300 -0.096
AlP Aluminum monophosphide rAlP 2.220 2.128 -0.092
AlP Aluminum monophosphide rAlP 2.220 2.128 -0.092
AlP Aluminum monophosphide rAlP 2.220 2.128 -0.092
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
C2 Carbon diatomic rCC 1.243 1.332 0.090
CO Carbon monoxide rCO 1.128 1.218 0.090
C12H8 biphenylene rCC 1.524 1.435 -0.089
C12H8 biphenylene rCC 1.524 1.435 -0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.777 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.777 0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
B2 Boron diatomic rBB 1.590 1.664 0.074
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.676 0.073
BrO Bromine monoxide rOBr 1.718 1.787 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
SiF+ silicon monofluoride cation rFSi 1.527 1.594 0.068
SO2F2 Sulfuryl fluoride rFS 1.530 1.596 0.066
CH3OCl methyl hypochlorite rOCl 1.674 1.737 0.063
SiF2 Silicon difluoride rFSi 1.590 1.653 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
LiCl lithium chloride rLiCl 2.021 2.082 0.062
SiF silicon monofluoride rSiF 1.604 1.666 0.061
AlN Aluminum nitride rNAl 1.786 1.845 0.058
AlN Aluminum nitride rNAl 1.786 1.845 0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
SCl sulfur monochloride rSCl 1.975 2.033 0.058
SCl sulfur monochloride rSCl 1.975 2.033 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.655 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.655 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
LiS Lithium monosulfide rLiS 2.150 2.206 0.056
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.594 0.055
GaAs Gallium arsenide rGaAs 2.530 2.585 0.055
F2SO Thionyl Fluoride rFS 1.585 1.640 0.054
SF Monosulfur monofluoride rSF 1.599 1.651 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.051
CaH Calcium monohydride rHCa 2.003 2.054 0.051
HClO4 perchloric acid rOCl 1.641 1.691 0.050
105 molecules.