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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(T)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.851 0.756
Mg2 Magnesium diatomic rMgMg 3.891 4.532 0.642
C3H6O 2-Propen-1-ol rOH 0.960 1.509 0.549
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.546 0.455
CH3CH2SH ethanethiol rCH 1.089 1.535 0.446
CH3CH2SH ethanethiol rCH 1.092 1.535 0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.054 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.427 0.340
Al2 Aluminum diatomic rAlAl 2.701 3.026 0.325
CH3CH2SH ethanethiol rCC 1.528 1.851 0.323
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.537 0.312
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
GaP Gallium monophosphide rPGa 2.450 2.146 -0.304
CH3CH2SH ethanethiol rCS 1.820 1.535 -0.285
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.320 0.280
AlP Aluminum monophosphide rAlP 2.400 2.150 -0.250
AlP Aluminum monophosphide rAlP 2.400 2.150 -0.250
AlP Aluminum monophosphide rAlP 2.400 2.150 -0.250
Ar2 Argon dimer rArAr 3.758 3.988 0.230
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
GaP Gallium monophosphide rPGa 2.110 2.289 0.179
GaP Gallium monophosphide rPGa 2.110 2.289 0.179
GaP Gallium monophosphide rPGa 2.110 2.289 0.179
GaP Gallium monophosphide rPGa 2.110 2.289 0.179
GaP Gallium monophosphide rPGa 2.450 2.289 -0.161
GaP Gallium monophosphide rPGa 2.450 2.289 -0.161
GaP Gallium monophosphide rPGa 2.450 2.289 -0.161
GaP Gallium monophosphide rPGa 2.450 2.289 -0.161
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
AlP Aluminum monophosphide rAlP 2.400 2.278 -0.122
AlP Aluminum monophosphide rAlP 2.400 2.278 -0.122
AlP Aluminum monophosphide rAlP 2.400 2.278 -0.122
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
AlP Aluminum monophosphide rAlP 2.260 2.150 -0.110
AlP Aluminum monophosphide rAlP 2.260 2.150 -0.110
AlP Aluminum monophosphide rAlP 2.260 2.150 -0.110
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
GaP Gallium monophosphide rPGa 2.250 2.146 -0.104
C2 Carbon diatomic rCC 1.243 1.343 0.100
C2 Carbon diatomic rCC 1.243 1.343 0.100
CO Carbon monoxide rCO 1.128 1.228 0.100
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
GaP Gallium monophosphide rPGa 2.240 2.146 -0.094
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.093
CHCCH2CH3 1-Butyne rCC 1.457 1.545 0.088
SO2F2 Sulfuryl fluoride rFS 1.530 1.613 0.083
AlCl Aluminum monochloride rAlCl 2.130 2.211 0.081
F2SO Thionyl Fluoride rFS 1.585 1.665 0.079
NaLi lithium sodium rLiNa 2.889 2.968 0.079
B2 Boron diatomic rBB 1.590 1.666 0.076
B2 Boron diatomic rBB 1.590 1.665 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
PF+ phosphorus monofluoride cation rFP 1.500 1.575 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.075
S2 Sulfur diatomic rSS 1.889 1.963 0.074
SCl sulfur monochloride rSCl 1.975 2.048 0.072
SCl sulfur monochloride rSCl 1.975 2.048 0.072
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.785 0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.821 0.071
AlP Aluminum monophosphide rAlP 2.220 2.150 -0.070
AlP Aluminum monophosphide rAlP 2.220 2.150 -0.070
AlP Aluminum monophosphide rAlP 2.220 2.150 -0.070
Cl2+ chlorine diatomic cation rClCl 1.892 1.961 0.070
NaS Sodium sulfide rNaS 2.489 2.558 0.069
SiF silicon monofluoride rSiF 1.604 1.673 0.069
GaAs Gallium arsenide rGaAs 2.530 2.599 0.069
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.473 0.068
PF phosphorus monofluoride rFP 1.593 1.661 0.068
SO2 Sulfur dioxide rSO 1.432 1.500 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.606 0.067
SCl2 Sulfur dichloride rSCl 2.014 2.081 0.067
NaCl Sodium Chloride rNaCl 2.361 2.428 0.067
LiCl lithium chloride rLiCl 2.021 2.087 0.067
LiS Lithium monosulfide rLiS 2.150 2.216 0.066
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.066
SF Monosulfur monofluoride rSF 1.599 1.664 0.065
H2S2 Disulfane rSS 2.056 2.121 0.065
ScF Scandium monofluoride rFSc 1.788 1.852 0.065
SiF+ silicon monofluoride cation rFSi 1.527 1.591 0.065
SiF+ silicon monofluoride cation rFSi 1.527 1.591 0.065
PO- phosphorus monoxide anion rOP 1.540 1.605 0.065
Se2 Selenium diatomic rSeSe 2.166 2.231 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.064
GaCl Gallium monochloride rClGa 2.202 2.266 0.064
AlC Aluminum carbide rCAl 1.955 2.018 0.063
GeCl Germanium monochloride rClGe 2.164 2.226 0.062
NaF sodium fluoride rNaF 1.926 1.987 0.061
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SeO Selenium monoxide rSeO 1.639 1.698 0.059
F2SO Thionyl Fluoride rOS 1.413 1.471 0.058
AlP Aluminum monophosphide rAlP 2.220 2.278 0.058
AlP Aluminum monophosphide rAlP 2.220 2.278 0.058
AlP Aluminum monophosphide rAlP 2.220 2.278 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.083 0.057
SiH2Cl2 dichlorosilane rSiCl 2.033 2.090 0.057
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.653 0.057
BrO Bromine monoxide rOBr 1.718 1.774 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO+ sulfur monoxide cation rOS 1.424 1.479 0.055
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
PS phosphorus sulfide rPS 1.900 1.954 0.054
SO2F2 Sulfuryl fluoride rOS 1.405 1.458 0.053
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
S2+ sulfur dimer cation rSS 1.825 1.878 0.053
PCl phosphorus chloride rPCl 2.018 2.070 0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
SiP Silicon monophosphide rSiP 2.078 2.129 0.052
HCNO fulminic acid rHC 1.027 1.079 0.052
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.460 0.051
136 molecules.