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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 HF/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.920 4.460
Mg2 Magnesium diatomic rMgMg 3.891 7.453 3.562
Ar2 Argon dimer rArAr 3.758 5.400 1.642
H2ONH3 Water Ammonia Dimer rNH 2.983 2.157 -0.826
VO Vanadium monoxide rVO 1.589 0.845 -0.744
Ne2 Neon dimer rNeNe 3.100 3.817 0.717
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
NH3NH3 Ammonia Dimer rCC 1.394 0.989 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.389 0.994 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
Al2 Aluminum diatomic rAlAl 2.701 2.995 0.293
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
B2 Boron diatomic rBB 1.590 1.335 -0.255
Si2 Silicon diatomic rSiSi 2.246 2.053 -0.193
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.157
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.157
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
SiP Silicon monophosphide rSiP 2.078 1.964 -0.113
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
F2+ flourine diatomic cation rFF 1.322 1.212 -0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
BN boron nitride rBN 1.325 1.231 -0.094
BN boron nitride rBN 1.325 1.231 -0.094
H2O2 Hydrogen peroxide rOO 1.475 1.384 -0.091
H2O2 Hydrogen peroxide rOO 1.475 1.384 -0.091
B2 Boron diatomic rBB 1.590 1.501 -0.089
B2 Boron diatomic rBB 1.590 1.501 -0.089
F2 Fluorine diatomic rFF 1.412 1.327 -0.085
F2 Fluorine diatomic rFF 1.412 1.327 -0.085
B2 Boron diatomic rBB 1.590 1.674 0.084
HOF Hypofluorous acid rFO 1.442 1.362 -0.080
Ne2+ Neon dimer cation rNeNe 1.765 1.691 -0.074
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
AlO Aluminum monoxide rAlO 1.618 1.685 0.067
AlO Aluminum monoxide rAlO 1.618 1.685 0.067
HPO HPO rPO 1.512 1.446 -0.066
BC boron monocarbide rBC 1.491 1.428 -0.063
BC boron monocarbide rBC 1.491 1.430 -0.062
AlN Aluminum nitride rNAl 1.786 1.725 -0.061
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
B3N3H6 borazine rHN 1.050 0.991 -0.059
P2+ phosphorus dimer cation rPP 1.986 1.928 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
NH2OH hydroxylamine rNO 1.453 1.395 -0.058
HOBr Hypobromous acid rBrO 1.834 1.778 -0.056
HOBr Hypobromous acid rBrO 1.834 1.778 -0.056
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
BH Boron monohydride rBH 1.232 1.178 -0.054
BrNO Nitrosyl bromide rNO 1.146 1.092 -0.054
O2 Oxygen diatomic rOO 1.208 1.153 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
CO Carbon monoxide rCO 1.128 1.180 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
SeO Selenium monoxide rSeO 1.639 1.588 -0.052
NS+ nitrogen sulfide cation rNS 1.440 1.389 -0.051
73 molecules.