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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 MP2=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.240 4.812
C12H8 biphenylene rCC 1.370 2.900 1.530
C12H8 biphenylene rCC 1.372 2.455 1.083
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
Mg2 Magnesium diatomic rMgMg 3.891 4.317 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
Ne2 Neon dimer rNeNe 3.100 2.818 -0.282
B2 Boron diatomic rBB 1.590 1.385 -0.205
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
AlN Aluminum nitride rNAl 1.786 1.635 -0.152
FO Oxygen monofluoride rFO 1.354 1.498 0.144
CH3CH2O Ethoxy radical rCC 1.521 1.379 -0.142
BC boron monocarbide rBC 1.491 1.385 -0.107
C12H8 biphenylene rCC 1.524 1.423 -0.101
ZnS Zinc sulfide rSZn 2.046 2.134 0.087
NaK Sodium Potassium rNaK 3.589 3.503 -0.086
Si2 Silicon diatomic rSiSi 2.246 2.163 -0.083
C2 Carbon diatomic rCC 1.243 1.323 0.080
C12H8 biphenylene rCC 1.432 1.508 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.074
SeO Selenium monoxide rSeO 1.639 1.711 0.072
SOCl2 thionyl chloride rSCl 2.076 2.141 0.065
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
CuH Copper monohydride rHCu 1.463 1.402 -0.060
CuH Copper monohydride rHCu 1.463 1.402 -0.060
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
LiCl- lithium chloride anion rLiCl 2.180 2.123 -0.057
NaLi lithium sodium rLiNa 2.889 2.941 0.052
CuO Copper Monoxide rCuO 1.724 1.672 -0.052
As2 Arsenic diatomic rAsAs 2.103 2.154 0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
43 molecules.