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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(T)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.837 1.867
Mg2 Magnesium diatomic rMgMg 3.891 4.945 1.055
Mg2 Magnesium diatomic rMgMg 3.891 4.945 1.055
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
C3H6O 2-Propen-1-ol rOH 0.960 1.513 0.553
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
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.104 -0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.106 -0.416
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.512 0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
Ar2 Argon dimer rArAr 3.758 4.147 0.389
Ne2 Neon dimer rNeNe 3.100 2.746 -0.354
Al2 Aluminum diatomic rAlAl 2.701 3.047 0.346
C3H3NO Oxazole rCH 1.075 1.406 0.331
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.314 0.274
AlP Aluminum monophosphide rAlP 2.400 2.136 -0.264
AlP Aluminum monophosphide rAlP 2.400 2.136 -0.264
AlP Aluminum monophosphide rAlP 2.400 2.136 -0.264
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
Be2 Beryllium diatomic rBeBe 2.460 2.635 0.175
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
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
AlP Aluminum monophosphide rAlP 2.260 2.136 -0.124
AlP Aluminum monophosphide rAlP 2.260 2.136 -0.124
AlP Aluminum monophosphide rAlP 2.260 2.136 -0.124
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
Si2 Silicon diatomic rSiSi 2.246 2.130 -0.116
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.715 0.112
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
C2 Carbon diatomic rCC 1.243 1.340 0.097
C2 Carbon diatomic rCC 1.243 1.340 0.097
CO Carbon monoxide rCO 1.128 1.222 0.094
C12H8 biphenylene rCC 1.432 1.525 0.093
C3H3NO Oxazole rCN 1.395 1.307 -0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
C12H8 biphenylene rCC 1.524 1.439 -0.085
AlP Aluminum monophosphide rAlP 2.220 2.136 -0.084
AlP Aluminum monophosphide rAlP 2.220 2.136 -0.084
AlP Aluminum monophosphide rAlP 2.220 2.136 -0.084
HClO4 perchloric acid rOCl 1.641 1.723 0.082
CH3OCl methyl hypochlorite rOCl 1.674 1.754 0.080
SOCl2 thionyl chloride rSCl 2.076 2.156 0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.077
SO2F2 Sulfuryl fluoride rFS 1.530 1.606 0.076
BrO Bromine monoxide rOBr 1.718 1.793 0.076
AlN Aluminum nitride rNAl 1.786 1.713 -0.073
SiF+ silicon monofluoride cation rFSi 1.527 1.599 0.073
SiF+ silicon monofluoride cation rFSi 1.527 1.599 0.073
SO Sulfur monoxide rSO 1.481 1.553 0.072
SO Sulfur monoxide rSO 1.481 1.553 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.636 0.071
S2 Sulfur diatomic rSS 1.889 1.960 0.071
HClO4 perchloric acid rOCl 1.404 1.474 0.070
B2 Boron diatomic rBB 1.590 1.659 0.069
B2 Boron diatomic rBB 1.590 1.659 0.069
PF+ phosphorus monofluoride cation rFP 1.500 1.569 0.069
NCl nitrogen monochloride rNCl 1.611 1.679 0.068
ClF Chlorine monofluoride rFCl 1.628 1.695 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.055 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.055 0.067
F2SO Thionyl Fluoride rFS 1.585 1.652 0.066
SiF2 Silicon difluoride rFSi 1.590 1.656 0.066
H2SO4 Sulfuric acid rSO 1.574 1.640 0.066
SiF silicon monofluoride rSiF 1.604 1.670 0.065
SiF silicon monofluoride rSiF 1.604 1.670 0.065
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.603 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
LiCl lithium chloride rLiCl 2.021 2.084 0.063
LiCl lithium chloride rLiCl 2.021 2.084 0.063
BrNO Nitrosyl bromide rNBr 2.140 2.203 0.063
PF phosphorus monofluoride rFP 1.593 1.655 0.063
BrCl Bromine monochloride rClBr 2.136 2.199 0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
PO- phosphorus monoxide anion rOP 1.540 1.602 0.062
LiBr Lithium Bromide rLiBr 2.170 2.232 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
SF2 sulfur difluoride rSF 1.587 1.648 0.061
Cl2+ chlorine diatomic cation rClCl 1.892 1.952 0.060
HCO Formyl radical rCH 1.080 1.140 0.060
HCO Formyl radical rCH 1.080 1.140 0.060
Br2 Bromine diatomic rBrBr 2.281 2.341 0.060
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.465 0.060
Se2 Selenium diatomic rSeSe 2.166 2.226 0.060
AlN Aluminum nitride rNAl 1.786 1.846 0.060
AlN Aluminum nitride rNAl 1.786 1.846 0.060
Al2 Aluminum diatomic rAlAl 2.701 2.761 0.060
Al2 Aluminum diatomic rAlAl 2.701 2.761 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
PF phosphorus monofluoride rFP 1.593 1.652 0.059
BrF Bromine monofluoride rFBr 1.759 1.818 0.059
LiS Lithium monosulfide rLiS 2.150 2.209 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.088 0.058
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
PCl phosphorus chloride rPCl 2.018 2.075 0.057
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
HN3 hydrogen azide rNH 0.975 1.030 0.055
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.768 0.055
SO2 Sulfur dioxide rSO 1.432 1.487 0.055
HCNO fulminic acid rHC 1.027 1.081 0.054
H2S2 Disulfane rSS 2.056 2.110 0.054
H2S2 Disulfane rSS 2.056 2.110 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rOS 1.500 1.553 0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
ClO Monochlorine monoxide rClO 1.596 1.649 0.053
ClO Monochlorine monoxide rClO 1.596 1.649 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.183 0.052
CaH Calcium monohydride rHCa 2.003 2.054 0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
BeF Beryllium monofluoride rBeF 1.361 1.413 0.052
BeF Beryllium monofluoride rBeF 1.361 1.413 0.052
HOBr Hypobromous acid rBrO 1.834 1.886 0.052
SiCl Clorosilylidyne rSiCl 2.061 2.113 0.052
BC boron monocarbide rBC 1.491 1.441 -0.050
NaBr Sodium Bromide rNaBr 2.502 2.552 0.050
Si2 Silicon diatomic rSiSi 2.246 2.296 0.050
164 molecules.