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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 SVWN/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
H2ONH3 Water Ammonia Dimer rNH 2.983 1.760 -1.223
C3H8O2 Propylene glycol rCO 1.420 2.688 1.268
C3H8O2 Propylene glycol rCC 1.540 2.620 1.080
C3H8O2 Propylene glycol rOH 1.000 1.498 0.498
C3H8O2 Propylene glycol rCH 1.095 0.973 -0.122
C4H4N2O2 Uracil rNH 0.836 1.016 0.180
C4H4N2O2 Uracil rCH 0.931 1.088 0.157
C4H4N2O2 Uracil rNH 0.877 1.019 0.142
C4H4N2O2 Uracil rCH 0.957 1.093 0.136
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 2.137 1.045
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 2.698 0.900
CH3CHClCH3 Propane, 2-chloro- rCC 1.522 1.102 -0.420
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.114 -0.231
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.732 -0.117
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.443 1.911
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.475 1.360
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.162 0.670
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.454 0.406
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.399 1.282
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.162 0.716
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 2.501 1.410
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.092 2.162 1.070
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.481 2.054 0.573
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.106 -0.416
C3H7SH 1-Propanethiol rSH 1.336 1.127 -0.209
C3H6O 2-Propen-1-ol rOH 0.960 4.113 3.153
C3H6O 2-Propen-1-ol rCH 1.092 3.668 2.576
C3H6O 2-Propen-1-ol rCH 1.091 2.668 1.577
C3H6O 2-Propen-1-ol rCH 1.078 2.450 1.372
C3H6O 2-Propen-1-ol rCH 1.102 2.357 1.255
C3H6O 2-Propen-1-ol rCH 1.096 2.089 0.993
C3H6O 2-Propen-1-ol rCO 1.428 2.075 0.647
C3H6O 2-Propen-1-ol rCC 1.337 1.951 0.614
C3H6O 2-Propen-1-ol rCC 1.502 0.974 -0.528
C4H8S Thiophene, tetrahydro- rCC 1.532 3.274 1.742
C4H8S Thiophene, tetrahydro- rCH 1.117 1.830 0.713
C4H8S Thiophene, tetrahydro- rCS 1.835 2.149 0.314
C5H8O Cyclopentanone rCC 1.557 2.391 0.834
C3H3NO Oxazole rCH 1.073 3.151 2.078
C3H3NO Oxazole rCC 1.353 3.140 1.787
C3H3NO Oxazole rCH 1.075 2.203 1.128
C3H3NO Oxazole rCH 1.075 2.142 1.067
C3H3NO Oxazole rCO 1.357 2.216 0.859
C3H3NO Oxazole rCN 1.395 1.087 -0.309
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.053 -0.347
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.664 -0.155
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.517 1.391
C5H8O Methyl cyclopropyl ketone rCC 1.510 1.210 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.497 0.272
CaO Calcium monoxide rOCa 1.822 2.102 0.280
HClO4 perchloric acid rOH 0.980 3.211 2.231
HClO4 perchloric acid rOCl 1.414 1.645 0.231
HClO4 perchloric acid rOCl 1.641 1.432 -0.209
ClFO3 Perchloryl fluoride rFCl 1.598 1.700 0.102
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
ClOOCl Dichlorine dioxide rOCl 1.704 1.886 0.181
ClOOCl Dichlorine dioxide rOO 1.426 1.246 -0.179
CaF Calcium monofluoride rFCa 1.967 2.120 0.153
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
CaH Calcium monohydride rCaH 2.003 2.168 0.166
CaCl calcium monochloride rClCa 2.437 2.612 0.176
Mg2 Magnesium diatomic rMgMg 3.891 3.411 -0.480
ONNO NO dimer rNN 2.236 1.874 -0.362
66 molecules.