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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 TPSSh/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
CH3CH2SH ethanethiol rCH 1.095 1.909 0.814
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.549 0.458
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH3CH2SH ethanethiol rCC 1.528 1.909 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.452 0.365
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.398 0.358
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
C3H3NO Oxazole rCH 1.075 1.415 0.340
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.537 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
ClF3 Chlorine trifluoride rFCl 1.597 1.877 0.280
ClF3 Chlorine trifluoride rFCl 1.597 1.877 0.280
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.303 0.272
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.873 0.270
Mg2 Magnesium diatomic rMgMg 3.891 3.629 -0.262
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
Ar2 Argon dimer rArAr 3.758 4.016 0.258
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.652 0.247
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.752 0.213
Cl2 Chlorine diatomic rClCl 1.988 2.196 0.208
ClF3 Chlorine trifluoride rFCl 1.597 1.803 0.206
ClF3 Chlorine trifluoride rFCl 1.597 1.803 0.206
SCl sulfur monochloride rSCl 1.975 2.179 0.203
SCl sulfur monochloride rSCl 1.975 2.179 0.203
SCl2 Sulfur dichloride rSCl 2.014 2.217 0.203
H2S2 Disulfane rSS 2.056 2.251 0.195
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.904 0.191
ClF3 Chlorine trifluoride rFCl 1.697 1.877 0.180
ClF3 Chlorine trifluoride rFCl 1.697 1.877 0.180
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.588 0.179
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.175
SF5Cl sulfur chloropentafluoride rFS 1.576 1.750 0.174
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
CaH Calcium monohydride rHCa 2.003 2.168 0.166
SO Sulfur monoxide rSO 1.481 1.641 0.159
SO Sulfur monoxide rSO 1.481 1.641 0.159
BrO Bromine monoxide rOBr 1.718 1.867 0.150
AlCl Aluminum monochloride rAlCl 2.130 2.278 0.148
C5H8O Cyclopentanone rCH 1.095 1.241 0.146
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
SF Monosulfur monofluoride rSF 1.599 1.741 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.140
SO Sulfur monoxide rOS 1.500 1.641 0.140
SiH2Cl2 dichlorosilane rSiCl 2.033 2.173 0.140
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
SiF+ silicon monofluoride cation rFSi 1.527 1.655 0.129
PS phosphorus sulfide rPS 1.900 2.029 0.129
AsCl3 Arsenous trichloride rClAs 2.166 2.293 0.127
SiF3 Silicon trifluoride radical rFSi 1.565 1.687 0.122
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
SiF silicon monofluoride rSiF 1.604 1.721 0.116
NS Mononitrogen monosulfide rNS 1.497 1.611 0.114
HOBr Hypobromous acid rBrO 1.834 1.943 0.109
AlP Aluminum monophosphide rAlP 2.400 2.298 -0.102
AlP Aluminum monophosphide rAlP 2.400 2.298 -0.102
AlP Aluminum monophosphide rAlP 2.400 2.298 -0.102
CHFClBr fluorochlorobromomethane rCCl 1.745 1.847 0.102
Ne2+ Neon dimer cation rNeNe 1.765 1.865 0.100
SiP Silicon monophosphide rSiP 2.078 2.175 0.098
ClCOClCO Oxalyl chloride rCCl 1.744 1.839 0.095
C12H8 biphenylene rCC 1.524 1.433 -0.091
CH2BrF Methane, bromofluoro- rCBr 1.915 2.006 0.091
C2 Carbon diatomic rCC 1.243 1.333 0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.547 0.090
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.880 0.090
CH3CH2SH ethanethiol rCS 1.820 1.909 0.089
P2 Phosphorus diatomic rPP 1.893 1.979 0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
C3H3NO Oxazole rCN 1.395 1.313 -0.083
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.502 0.081
LiCl lithium chloride rLiCl 2.021 2.101 0.080
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
LiS Lithium monosulfide rLiS 2.150 2.228 0.078
AlP Aluminum monophosphide rAlP 2.220 2.298 0.078
AlP Aluminum monophosphide rAlP 2.220 2.298 0.078
AlP Aluminum monophosphide rAlP 2.220 2.298 0.078
FO Oxygen monofluoride rFO 1.354 1.431 0.077
CH3SH Methanethiol rCS 1.818 1.895 0.077
AlC Aluminum carbide rCAl 1.955 2.032 0.077
B2 Boron diatomic rBB 1.590 1.664 0.074
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.780 0.074
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.168 -0.072
HCCCl Chloroacetylene rCCl 1.637 1.709 0.072
FCO Carbonyl fluoride rCF 1.326 1.398 0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.072
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.479 0.072
FNO2 Nitryl fluoride rNF 1.467 1.538 0.071
GeF+ Germanium monofluoride cation rFGe 1.665 1.736 0.070
O2- oxygen diatomic anion rOO 1.350 1.420 0.070
CH3CHNOH Acetaldoxime rNO 1.408 1.477 0.069
AsF Arsenic monofluoride rFAs 1.736 1.799 0.063
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.492 0.062
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
CH2NOH formaldoxime rN-O 1.408 1.468 0.060
F2 Fluorine diatomic rFF 1.412 1.471 0.059
NaS Sodium sulfide rNaS 2.489 2.547 0.058
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.376 0.057
NaCl Sodium Chloride rNaCl 2.361 2.417 0.056
CH3F Methyl fluoride rCF 1.383 1.438 0.055
SiC silicon monocarbide rCSi 1.722 1.777 0.055
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
O2 Oxygen diatomic rOO 1.208 1.262 0.054
C2H4O4 Formic acid dimer rCO 1.217 1.270 0.053
CHFClBr fluorochlorobromomethane rCBr 1.928 1.981 0.053
H2CS Thioformaldehyde rCS 1.611 1.663 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
OH- hydroxide anion rOH 0.964 1.014 0.050
146 molecules.