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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 LSDA/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.761 -0.828
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
C3H6O 2-Propen-1-ol rOH 0.960 1.476 0.516
Mg2 Magnesium diatomic rMgMg 3.891 3.411 -0.480
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.517 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
CH3CH2SH ethanethiol rCH 1.089 1.501 0.412
CH3CH2SH ethanethiol rCH 1.092 1.501 0.409
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.497 0.405
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 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.474 0.363
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
Ar2 Argon dimer rArAr 3.758 3.407 -0.351
CH3CH2SH ethanethiol rCS 1.820 1.501 -0.319
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.392 0.305
C3H3NO Oxazole rCH 1.075 1.377 0.302
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
C4H8O2 Ethyl acetate rCO 1.203 1.485 0.282
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.506 0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.259 0.219
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
CaH Calcium monohydride rHCa 2.003 2.168 0.166
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
Be2 Beryllium diatomic rBeBe 2.460 2.300 -0.160
NaK Sodium Potassium rNaK 3.589 3.431 -0.158
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
C3H3NO Oxazole rCN 1.395 1.287 -0.108
Ne2+ Neon dimer cation rNeNe 1.765 1.856 0.091
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.079
CO Carbon monoxide rCO 1.128 1.203 0.074
B2 Boron diatomic rBB 1.590 1.521 -0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
HClO4 perchloric acid rOCl 1.641 1.708 0.067
K2 Potassium dimer rKK 3.905 3.839 -0.066
Na2 Sodium diatomic rNaNa 3.079 3.015 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
HClO4 perchloric acid rOCl 1.404 1.466 0.062
CHCCH2CH3 1-Butyne rCC 1.457 1.517 0.060
C2 Carbon diatomic rCC 1.243 1.302 0.059
GaO Gallium monoxide rOGa 1.743 1.684 -0.059
BN boron nitride rBN 1.325 1.266 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
58 molecules.