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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 SVWN/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.756 -0.834
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C3H6O 2-Propen-1-ol rOH 0.960 1.481 0.521
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.105 -0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.107 -0.415
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.108 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.480 0.369
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
Ar2 Argon dimer rArAr 3.758 3.391 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
C3H3NO Oxazole rCH 1.075 1.381 0.306
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.487 0.284
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.108
C12H8 biphenylene rCC 1.524 1.421 -0.103
C3H3NO Oxazole rCN 1.395 1.294 -0.101
CO Carbon monoxide rCO 1.128 1.210 0.082
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
HClO4 perchloric acid rOCl 1.641 1.718 0.077
C2 Carbon diatomic rCC 1.243 1.318 0.075
HClO4 perchloric acid rOCl 1.404 1.478 0.074
F2SO Thionyl Fluoride rFS 1.585 1.656 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.071
C12H8 biphenylene rCC 1.432 1.496 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.064
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
SiF3 Silicon trifluoride radical rFSi 1.565 1.627 0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
SO2 Sulfur dioxide rSO 1.432 1.488 0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.055
B2 Boron diatomic rBB 1.590 1.536 -0.054
HClO4 perchloric acid rOCl 1.414 1.467 0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
HCNO fulminic acid rHC 1.027 1.078 0.051
F2SO Thionyl Fluoride rOS 1.413 1.464 0.051
58 molecules.