return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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 LSDA/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.756 -0.833
CH3CH2SH ethanethiol rCH 1.095 1.808 0.713
Mg2 Magnesium diatomic rMgMg 3.891 3.373 -0.518
C3H6O 2-Propen-1-ol rOH 0.960 1.475 0.515
Ne2 Neon dimer rNeNe 3.100 2.598 -0.502
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.516 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH3CH2SH ethanethiol rCH 1.089 1.500 0.411
CH3CH2SH ethanethiol rCH 1.092 1.500 0.408
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
Ar2 Argon dimer rArAr 3.758 3.391 -0.367
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.473 0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.327
CH3CH2SH ethanethiol rCS 1.820 1.500 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
C3H3NO Oxazole rCH 1.075 1.376 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.484 0.281
CH3CH2SH ethanethiol rCC 1.528 1.808 0.280
B2 Boron diatomic rBB 1.590 1.365 -0.225
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.254 0.214
CH3CH2O Ethoxy radical rCC 1.521 1.316 -0.205
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
AlN Aluminum nitride rNAl 1.786 1.661 -0.125
Na2 Sodium diatomic rNaNa 3.079 2.967 -0.112
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C3H3NO Oxazole rCN 1.395 1.287 -0.109
SiP Silicon monophosphide rSiP 2.078 1.977 -0.100
LiCl- lithium chloride anion rLiCl 2.180 2.092 -0.088
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
CO Carbon monoxide rCO 1.128 1.201 0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.674 -0.069
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.428 -0.060
C2 Carbon diatomic rCC 1.243 1.302 0.060
CHCCH2CH3 1-Butyne rCC 1.457 1.515 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
C3H5 Allyl radical rCC 1.428 1.372 -0.056
51 molecules.