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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 PBE1PBE/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
NH3NH3 Ammonia Dimer rCC 1.394 0.981 -0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.490 0.379
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.033 -0.356
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
Ar2 Argon dimer rArAr 3.758 4.000 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.218 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
CaH Calcium monohydride rHCa 2.003 2.167 0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
Mg2 Magnesium diatomic rMgMg 3.891 3.743 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.416 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
K2 Potassium dimer rKK 3.905 4.013 0.108
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
Be2 Beryllium diatomic rBeBe 2.460 2.363 -0.097
Ne2+ Neon dimer cation rNeNe 1.765 1.843 0.078
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
B2 Boron diatomic rBB 1.590 1.519 -0.071
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
C12H8 biphenylene rCC 1.432 1.501 0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
BN boron nitride rBN 1.325 1.263 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
C2 Carbon diatomic rCC 1.243 1.301 0.058
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.661 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
HClO4 perchloric acid rOCl 1.404 1.455 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
85 molecules.