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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/cc-pVDZ

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 1.818 0.723
C3H6O 2-Propen-1-ol rOH 0.960 1.482 0.522
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.108 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.110 -0.412
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.112 -0.384
Ar2 Argon dimer rArAr 3.758 3.376 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.481 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.394 1.030 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.038 -0.351
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
C3H3NO Oxazole rCH 1.075 1.380 0.305
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.490 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
C12H8 biphenylene rCC 1.524 1.421 -0.103
C3H3NO Oxazole rCN 1.395 1.295 -0.101
Na2 Sodium diatomic rNaNa 3.079 2.978 -0.101
CO Carbon monoxide rCO 1.128 1.213 0.085
C2 Carbon diatomic rCC 1.243 1.318 0.076
SO2F2 Sulfuryl fluoride rFS 1.530 1.605 0.075
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.070
HClO4 perchloric acid rOCl 1.404 1.473 0.069
HClO4 perchloric acid rOCl 1.641 1.706 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
SiF3 Silicon trifluoride radical rFSi 1.565 1.630 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
C12H8 biphenylene rCC 1.432 1.496 0.064
CHCCH2CH3 1-Butyne rCC 1.457 1.519 0.062
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.061
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
HCNO fulminic acid rHC 1.027 1.080 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
B2 Boron diatomic rBB 1.590 1.538 -0.052
HCNO fulminic acid rHC 1.027 1.079 0.052
BN boron nitride rBN 1.325 1.275 -0.050
58 molecules.