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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 M06-2X/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.754 -0.835
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Ne2 Neon dimer rNeNe 3.100 2.649 -0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C3H3NO Oxazole rCH 1.075 1.388 0.313
Be2 Beryllium diatomic rBeBe 2.460 2.769 0.309
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Ar2 Argon dimer rArAr 3.758 3.941 0.183
CH3CH2O Ethoxy radical rCC 1.521 1.369 -0.152
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.740 0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.740 0.143
Na2 Sodium diatomic rNaNa 3.079 2.964 -0.115
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.420 -0.104
Mg2 Magnesium diatomic rMgMg 3.891 3.788 -0.102
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
CO Carbon monoxide rCO 1.128 1.201 0.073
C2 Carbon diatomic rCC 1.243 1.313 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.627 0.062
BN boron nitride rBN 1.325 1.263 -0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
SiF2 Silicon difluoride rFSi 1.590 1.646 0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
AlCl Aluminum monochloride rAlCl 2.130 2.185 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
HClO4 perchloric acid rOCl 1.404 1.455 0.051
Li2 Lithium diatomic rLiLi 2.673 2.723 0.050
H2O2 Hydrogen peroxide rOO 1.475 1.425 -0.050
50 molecules.