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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.767 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
Ar2 Argon dimer rArAr 3.758 4.150 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.389 0.314
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
PF3 Phosphorus trifluoride rFP 1.561 1.678 0.117
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C3H3NO Oxazole rCN 1.395 1.292 -0.104
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
B2 Boron diatomic rBB 1.590 1.518 -0.072
FNO Nitrosyl fluoride rNF 1.512 1.444 -0.068
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
ClNO2 Nitryl chloride rNCl 1.840 1.902 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
49 molecules.