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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 mPW1PW91/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.755 -0.834
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
Ne2 Neon dimer rNeNe 3.100 2.578 -0.522
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
Al2 Aluminum diatomic rAlAl 2.701 3.027 0.326
Ar2 Argon dimer rArAr 3.758 4.078 0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C3H3NO Oxazole rCH 1.075 1.384 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
LiK Lithium Potassium rLiK 3.270 3.402 0.132
K2 Potassium dimer rKK 3.905 4.026 0.121
CaCl calcium monochloride rClCa 2.437 2.555 0.118
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
CaH Calcium monohydride rHCa 2.003 2.113 0.110
CaH Calcium monohydride rHCa 2.003 2.113 0.110
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
C3H3NO Oxazole rCN 1.395 1.289 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
SiP Silicon monophosphide rSiP 2.078 1.982 -0.096
CuO Copper Monoxide rCuO 1.724 1.633 -0.091
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
CaOH Calcium monohydroxide rOCa 1.976 2.061 0.085
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
LiO lithium oxide rLiO 1.688 1.605 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.084
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
CO Carbon monoxide rCO 1.128 1.207 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
BC boron monocarbide rBC 1.491 1.419 -0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.796 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
Be2 Beryllium diatomic rBeBe 2.460 2.525 0.065
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CaF Calcium monofluoride rFCa 1.967 2.029 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
ClFO3 Perchloryl fluoride rFCl 1.598 1.653 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
KCl Potassium Chloride rKCl 2.667 2.719 0.052
He2+ helium dimer cation rHeHe 1.081 1.131 0.050
90 molecules.