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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 CCD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.589 2.129
VO Vanadium monoxide rVO 1.589 0.732 -0.858
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
Mg2 Magnesium diatomic rMgMg 3.891 4.511 0.620
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
Ar2 Argon dimer rArAr 3.758 4.129 0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Al2 Aluminum diatomic rAlAl 2.701 2.974 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Si2 Silicon diatomic rSiSi 2.246 2.077 -0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
N2O3 Dinitrogen trioxide rNN 1.864 1.715 -0.149
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.714 0.117
ClF3 Chlorine trifluoride rFCl 1.597 1.714 0.117
C3H3NO Oxazole rCN 1.395 1.286 -0.109
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
FO Oxygen monofluoride rFO 1.354 1.455 0.101
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
BC boron monocarbide rBC 1.491 1.393 -0.098
SiP Silicon monophosphide rSiP 2.078 1.988 -0.089
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
SiP Silicon monophosphide rSiP 2.078 2.004 -0.073
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
SO+ sulfur monoxide cation rOS 1.424 1.355 -0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.069
ScF Scandium monofluoride rFSc 1.788 1.854 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.065
C2 Carbon diatomic rCC 1.243 1.308 0.065
NaLi lithium sodium rLiNa 2.889 2.952 0.063
FNO Nitrosyl fluoride rNF 1.512 1.453 -0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
HCF Fluoromethylene rCH 1.138 1.084 -0.054
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
58 molecules.