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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 mPW1PW91/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.153 1.807
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.533 1.027
VO Vanadium monoxide rVO 1.589 0.759 -0.830
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
Ar2 Argon dimer rArAr 3.758 4.362 0.604
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
Al2 Aluminum diatomic rAlAl 2.701 3.030 0.329
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.291
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.511 -0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
Ne2 Neon dimer rNeNe 3.100 2.948 -0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.728 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.728 0.131
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
C3H3NO Oxazole rCN 1.395 1.284 -0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
SiP Silicon monophosphide rSiP 2.078 1.978 -0.100
Si2 Silicon diatomic rSiSi 2.246 2.152 -0.094
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
BC boron monocarbide rBC 1.491 1.414 -0.077
B2 Boron diatomic rBB 1.590 1.517 -0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
CO Carbon monoxide rCO 1.128 1.197 0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.485 -0.065
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
C2 Carbon diatomic rCC 1.243 1.301 0.058
C2 Carbon diatomic rCC 1.243 1.301 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
N2O3 Dinitrogen trioxide rNN 1.864 1.807 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.822 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
HCF Fluoromethylene rCH 1.138 1.087 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
76 molecules.