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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 MP3=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.762 1.872
VO Vanadium monoxide rVO 1.589 0.743 -0.847
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ar2 Argon dimer rArAr 3.758 4.251 0.493
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.391 0.316
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
SiP Silicon monophosphide rSiP 2.078 2.007 -0.071
B2 Boron diatomic rBB 1.590 1.521 -0.069
C2 Carbon diatomic rCC 1.243 1.304 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
BN boron nitride rBN 1.325 1.268 -0.057
C3H5 Allyl radical rCC 1.428 1.376 -0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
38 molecules.