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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 QCISD/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.676 2.216
Mg2 Magnesium diatomic rMgMg 3.891 5.009 1.119
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.528 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.422 0.335
C3H3NO Oxazole rCH 1.075 1.405 0.330
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
GaP Gallium monophosphide rPGa 2.450 2.145 -0.305
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
Ar2 Argon dimer rArAr 3.758 4.030 0.272
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.769 0.172
ClF3 Chlorine trifluoride rFCl 1.597 1.769 0.172
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
Ne2 Neon dimer rNeNe 3.100 3.254 0.154
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.117 -0.123
AlP Aluminum monophosphide rAlP 2.400 2.281 -0.119
AlP Aluminum monophosphide rAlP 2.400 2.281 -0.119
AlP Aluminum monophosphide rAlP 2.400 2.281 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.250 2.145 -0.105
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
GaP Gallium monophosphide rPGa 2.240 2.145 -0.095
C3H3NO Oxazole rCN 1.395 1.302 -0.093
CO Carbon monoxide rCO 1.128 1.221 0.093
C2 Carbon diatomic rCC 1.243 1.336 0.093
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
B2 Boron diatomic rBB 1.590 1.670 0.080
AlCl Aluminum monochloride rAlCl 2.130 2.209 0.079
HClO4 perchloric acid rOCl 1.404 1.480 0.076
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.675 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.601 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.819 0.069
ScF Scandium monofluoride rFSc 1.788 1.854 0.067
SCl sulfur monochloride rSCl 1.975 2.042 0.066
SCl sulfur monochloride rSCl 1.975 2.042 0.066
HClO4 perchloric acid rOCl 1.641 1.707 0.066
F2SO Thionyl Fluoride rFS 1.585 1.652 0.066
SiF silicon monofluoride rSiF 1.604 1.670 0.066
GaAs Gallium arsenide rGaAs 2.530 2.595 0.065
NaS Sodium sulfide rNaS 2.489 2.554 0.065
LiCl lithium chloride rLiCl 2.021 2.085 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
NaCl Sodium Chloride rNaCl 2.361 2.425 0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
BN boron nitride rBN 1.325 1.261 -0.064
LiS Lithium monosulfide rLiS 2.150 2.212 0.062
GaCl Gallium monochloride rClGa 2.202 2.264 0.062
SiF+ silicon monofluoride cation rFSi 1.527 1.588 0.062
AlP Aluminum monophosphide rAlP 2.220 2.281 0.061
AlP Aluminum monophosphide rAlP 2.220 2.281 0.061
AlP Aluminum monophosphide rAlP 2.220 2.281 0.061
AlC Aluminum carbide rCAl 1.955 2.016 0.061
TiO Titanium monoxide rO=Ti 1.620 1.680 0.060
SF Monosulfur monofluoride rSF 1.599 1.659 0.060
NaF sodium fluoride rNaF 1.926 1.985 0.059
GeCl Germanium monochloride rClGe 2.164 2.223 0.059
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
H2S2 Disulfane rSS 2.056 2.114 0.058
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.462 0.057
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.596 0.057
HClO4 perchloric acid rOCl 1.414 1.470 0.056
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.080 0.054
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SO2 Sulfur dioxide rSO 1.432 1.486 0.054
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
BrO Bromine monoxide rOBr 1.718 1.770 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.052
BeO beryllium oxide rBeO 1.331 1.382 0.052
F2SO Thionyl Fluoride rOS 1.413 1.464 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.051
120 molecules.