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IV.D.7. (XVIII.A.2.)

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 CCD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.251 4.823
Be2 Beryllium diatomic rBeBe 2.460 5.042 2.582
C12H8 biphenylene rCC 1.370 2.898 1.528
Mg2 Magnesium diatomic rMgMg 3.891 5.142 1.251
Mg2 Magnesium diatomic rMgMg 3.891 5.142 1.251
C12H8 biphenylene rCC 1.372 2.453 1.081
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.352 0.922
Be2 Beryllium diatomic rBeBe 2.460 1.795 -0.665
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
C4H8O2 1,3-Dioxane rCH 1.095 1.400 0.305
Al2 Aluminum diatomic rAlAl 2.701 2.976 0.275
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
B2 Boron diatomic rBB 1.590 1.399 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
N2O3 Dinitrogen trioxide rNN 1.864 1.724 -0.140
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
NO3 Nitrogen trioxide rNO 1.238 1.369 0.131
ZnS Zinc sulfide rSZn 2.046 2.171 0.125
AlN Aluminum nitride rNAl 1.786 1.680 -0.107
LiO lithium oxide rLiO 1.688 1.588 -0.100
C12H8 biphenylene rCC 1.524 1.426 -0.098
BC boron monocarbide rBC 1.491 1.396 -0.095
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
C12H8 biphenylene rCC 1.432 1.516 0.084
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
C2 Carbon diatomic rCC 1.243 1.316 0.074
S2Cl2 Disulfur dichloride rSS 1.931 2.003 0.072
PS phosphorus sulfide rPS 1.900 1.832 -0.068
I2 Iodine diatomic rII 2.665 2.730 0.065
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
K2 Potassium dimer rKK 3.905 3.965 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
CaH Calcium monohydride rHCa 2.003 2.053 0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
HNO2 Nitrous acid rNO 1.442 1.392 -0.050
47 molecules.