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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)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.838 1.868
Mg2 Magnesium diatomic rMgMg 3.891 4.949 1.058
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 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
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 2.051 -0.409
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
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.028 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
Ne2 Neon dimer rNeNe 3.100 2.746 -0.354
Al2 Aluminum diatomic rAlAl 2.701 3.048 0.347
C3H3NO Oxazole rCH 1.075 1.407 0.332
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.517 0.314
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
GaP Gallium monophosphide rPGa 2.450 2.143 -0.307
GaP Gallium monophosphide rPGa 2.450 2.143 -0.307
GaP Gallium monophosphide rPGa 2.450 2.143 -0.307
GaP Gallium monophosphide rPGa 2.450 2.143 -0.307
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.314 0.274
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
ClF3 Chlorine trifluoride rFCl 1.597 1.811 0.214
ClF3 Chlorine trifluoride rFCl 1.597 1.811 0.214
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
Be2 Beryllium diatomic rBeBe 2.460 2.609 0.149
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
AlP Aluminum monophosphide rAlP 2.400 2.267 -0.133
AlP Aluminum monophosphide rAlP 2.400 2.267 -0.133
AlP Aluminum monophosphide rAlP 2.400 2.267 -0.133
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.719 0.116
Si2 Silicon diatomic rSiSi 2.246 2.131 -0.115
ClF3 Chlorine trifluoride rFCl 1.697 1.811 0.114
ClF3 Chlorine trifluoride rFCl 1.697 1.811 0.114
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 2.143 -0.107
GaP Gallium monophosphide rPGa 2.250 2.143 -0.107
GaP Gallium monophosphide rPGa 2.250 2.143 -0.107
GaP Gallium monophosphide rPGa 2.250 2.143 -0.107
CO Carbon monoxide rCO 1.128 1.227 0.099
C2 Carbon diatomic rCC 1.243 1.341 0.099
C2 Carbon diatomic rCC 1.243 1.341 0.099
GaP Gallium monophosphide rPGa 2.240 2.143 -0.097
GaP Gallium monophosphide rPGa 2.240 2.143 -0.097
GaP Gallium monophosphide rPGa 2.240 2.143 -0.097
GaP Gallium monophosphide rPGa 2.240 2.143 -0.097
C12H8 biphenylene rCC 1.432 1.525 0.093
C3H3NO Oxazole rCN 1.395 1.306 -0.089
HClO4 perchloric acid rOCl 1.641 1.727 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
C12H8 biphenylene rCC 1.524 1.440 -0.084
SOCl2 thionyl chloride rSCl 2.076 2.158 0.082
BrO Bromine monoxide rOBr 1.718 1.798 0.080
CH3OCl methyl hypochlorite rOCl 1.674 1.754 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
SiF+ silicon monofluoride cation rFSi 1.527 1.601 0.074
SiF+ silicon monofluoride cation rFSi 1.527 1.601 0.074
SO Sulfur monoxide rSO 1.481 1.554 0.073
SO Sulfur monoxide rSO 1.481 1.554 0.073
HClO4 perchloric acid rOCl 1.404 1.477 0.073
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
B2 Boron diatomic rBB 1.590 1.662 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
SiF3 Silicon trifluoride radical rFSi 1.565 1.637 0.072
S2 Sulfur diatomic rSS 1.889 1.961 0.071
PF+ phosphorus monofluoride cation rFP 1.500 1.572 0.071
NCl nitrogen monochloride rNCl 1.611 1.681 0.070
F2SO Thionyl Fluoride rFS 1.585 1.654 0.068
H2SO4 Sulfuric acid rSO 1.574 1.641 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.055 0.067
SiF2 Silicon difluoride rFSi 1.590 1.657 0.067
SiF silicon monofluoride rSiF 1.604 1.671 0.066
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.605 0.066
SCl sulfur monochloride rSCl 1.975 2.040 0.065
BrNO Nitrosyl bromide rNBr 2.140 2.205 0.065
SCl sulfur monochloride rSCl 1.975 2.040 0.065
PO- phosphorus monoxide anion rOP 1.540 1.605 0.065
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.469 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
SeO Selenium monoxide rSeO 1.639 1.703 0.064
LiCl lithium chloride rLiCl 2.021 2.084 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
AlN Aluminum nitride rNAl 1.786 1.848 0.062
AlN Aluminum nitride rNAl 1.786 1.848 0.062
Cl2+ chlorine diatomic cation rClCl 1.892 1.953 0.061
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
SF Monosulfur monofluoride rSF 1.599 1.660 0.060
PF phosphorus monofluoride rFP 1.593 1.653 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.074 0.060
LiS Lithium monosulfide rLiS 2.150 2.209 0.059
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.771 0.058
SO2 Sulfur dioxide rSO 1.432 1.490 0.057
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
HCNO fulminic acid rHC 1.027 1.082 0.055
SO Sulfur monoxide rOS 1.500 1.554 0.054
SO Sulfur monoxide rOS 1.500 1.554 0.054
H2S2 Disulfane rSS 2.056 2.110 0.054
Li2O dilithium oxide rLiO 1.606 1.659 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.183 0.053
HClO4 perchloric acid rOCl 1.414 1.467 0.053
CaH Calcium monohydride rHCa 2.003 2.054 0.052
HOBr Hypobromous acid rBrO 1.834 1.886 0.052
Si2 Silicon diatomic rSiSi 2.246 2.297 0.051
137 molecules.