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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 HSEh1PBE/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
C3H8O2 Propylene glycol rCO 1.420 2.722 1.302
C3H8O2 Propylene glycol rCC 1.540 2.650 1.110
C3H8O2 Propylene glycol rOH 1.000 1.511 0.511
C3H8O2 Propylene glycol rCH 1.095 0.960 -0.135
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 2.140 1.048
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 2.713 0.915
CH3CHClCH3 Propane, 2-chloro- rCC 1.522 1.093 -0.429
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.115 -0.230
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.455 1.923
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.496 1.381
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.466 0.418
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.413 1.296
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.167 0.721
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
C3H6O 2-Propen-1-ol rOH 0.960 4.121 3.161
C3H6O 2-Propen-1-ol rCH 1.092 3.670 2.578
C3H6O 2-Propen-1-ol rCH 1.091 2.688 1.597
C3H6O 2-Propen-1-ol rCH 1.078 2.468 1.390
C3H6O 2-Propen-1-ol rCH 1.102 2.374 1.272
C3H6O 2-Propen-1-ol rCH 1.096 2.082 0.986
C3H6O 2-Propen-1-ol rCO 1.428 2.069 0.641
C3H6O 2-Propen-1-ol rCC 1.337 1.949 0.612
C3H6O 2-Propen-1-ol rCC 1.502 0.962 -0.540
C4H8S Thiophene, tetrahydro- rCC 1.532 3.287 1.755
C4H8S Thiophene, tetrahydro- rCH 1.117 1.829 0.712
C4H8S Thiophene, tetrahydro- rCS 1.835 2.151 0.316
C5H8O Cyclopentanone rCC 1.557 2.406 0.849
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.519 1.393
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.207 -0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.507 0.282
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
HNCS Isothiocyanic acid rCN 1.207 1.568 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.668 0.461
HClO4 perchloric acid rOH 0.980 3.161 2.181
HClO4 perchloric acid rOCl 1.641 1.413 -0.228
HClO4 perchloric acid rOCl 1.414 1.621 0.207
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
Ne2 Neon dimer rNeNe 3.100 2.845 -0.255
P2+ phosphorus dimer cation rPP 1.986 1.884 -0.102
Ar2 Argon dimer rArAr 3.758 3.985 0.227
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
ONNO NO dimer rNN 2.236 1.798 -0.438
58 molecules.