return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2O3 Dinitrogen trioxide rNO 1.142 3.417 2.275
N2O3 Dinitrogen trioxide rNO 1.202 2.518 1.316
VO Vanadium monoxide rVO 1.589 0.760 -0.829
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
N2O3 Dinitrogen trioxide rNN 1.864 1.138 -0.726
N2O3 Dinitrogen trioxide rNO 1.217 1.800 0.583
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
Ar2 Argon dimer rArAr 3.758 4.291 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
Ne2 Neon dimer rNeNe 3.100 3.478 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.387 0.312
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
Mg2 Magnesium diatomic rMgMg 3.891 3.590 -0.300
Mg2 Magnesium diatomic rMgMg 3.891 3.590 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.301 0.261
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
CH3CH2O Ethoxy radical rCC 1.521 1.364 -0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
C3H3NO Oxazole rCN 1.395 1.291 -0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
ClFO3 Perchloryl fluoride rFCl 1.598 1.689 0.091
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
CO Carbon monoxide rCO 1.128 1.203 0.074
C12H8 biphenylene rCC 1.432 1.505 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
C2 Carbon diatomic rCC 1.243 1.314 0.071
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
B2 Boron diatomic rBB 1.590 1.655 0.065
AlCl Aluminum monochloride rAlCl 2.130 2.194 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.646 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
SiF3 Silicon trifluoride radical rFSi 1.565 1.625 0.060
HClO4 perchloric acid rOCl 1.641 1.700 0.059
PF3 Phosphorus trifluoride rFP 1.561 1.620 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
BN boron nitride rBN 1.325 1.268 -0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
Be2 Beryllium diatomic rBeBe 2.460 2.517 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.821 0.056
H2SO4 Sulfuric acid rSO 1.574 1.629 0.055
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
SiH3F monofluorosilane rSiF 1.595 1.649 0.054
PF phosphorus monofluoride rFP 1.593 1.646 0.053
F3PO Phosphoryl fluoride rFP 1.524 1.577 0.053
C2H6O2S Dimethyl sulfone rSO 1.431 1.484 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
OClO Chlorine dioxide rClO 1.470 1.521 0.051
OClO Chlorine dioxide rClO 1.470 1.521 0.051
84 molecules.