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 SVWN/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.754 -0.836
CH3CH2SH ethanethiol rCH 1.095 1.813 0.718
C3H6O 2-Propen-1-ol rOH 0.960 1.477 0.517
Mg2 Magnesium diatomic rMgMg 3.891 3.377 -0.513
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.518 0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH3CH2SH ethanethiol rCH 1.089 1.502 0.413
CH3CH2SH ethanethiol rCH 1.092 1.502 0.410
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.498 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.476 0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
Ar2 Argon dimer rArAr 3.758 3.423 -0.335
CH3CH2SH ethanethiol rCS 1.820 1.502 -0.318
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
C3H3NO Oxazole rCH 1.075 1.377 0.301
CH3CH2SH ethanethiol rCC 1.528 1.813 0.285
C4H8O2 Ethyl acetate rCO 1.203 1.487 0.284
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
NaK Sodium Potassium rNaK 3.589 3.394 -0.195
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C12H8 biphenylene rCC 1.524 1.416 -0.108
C3H3NO Oxazole rCN 1.395 1.288 -0.108
Na2 Sodium diatomic rNaNa 3.079 2.983 -0.096
GaCl3 Gallium trichloride rClGa 2.180 2.095 -0.085
Ne2+ Neon dimer cation rNeNe 1.765 1.848 0.083
K2 Potassium dimer rKK 3.905 3.822 -0.083
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
CO Carbon monoxide rCO 1.128 1.205 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
B2 Boron diatomic rBB 1.590 1.520 -0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
C2 Carbon diatomic rCC 1.243 1.306 0.063
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
CHCCH2CH3 1-Butyne rCC 1.457 1.517 0.060
BN boron nitride rBN 1.325 1.265 -0.060
C12H8 biphenylene rCC 1.432 1.492 0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
HClO4 perchloric acid rOCl 1.641 1.697 0.056
C3H5 Allyl radical rCC 1.428 1.374 -0.054
C3H5 Allyl radical rCC 1.428 1.375 -0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
55 molecules.