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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 B2PLYP=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.766 -0.823
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Ar2 Argon dimer rArAr 3.758 3.948 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
C3H3NO Oxazole rCN 1.395 1.290 -0.105
B2 Boron diatomic rBB 1.590 1.515 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C2 Carbon diatomic rCC 1.243 1.308 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.058
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
33 molecules.