return to home page

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 MP2/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.247 4.819
Be2 Beryllium diatomic rBeBe 2.460 4.074 1.614
C12H8 biphenylene rCC 1.370 2.903 1.533
C12H8 biphenylene rCC 1.372 2.458 1.086
FO2 Dioxygen monofluoride rFO 1.649 2.720 1.071
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.346 0.916
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
B2 Boron diatomic rBB 1.590 1.387 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
AlN Aluminum nitride rNAl 1.786 1.636 -0.151
FO Oxygen monofluoride rFO 1.354 1.498 0.144
NO3 Nitrogen trioxide rNO 1.238 1.381 0.143
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
ClFO3 Perchloryl fluoride rFCl 1.598 1.714 0.116
BC boron monocarbide rBC 1.491 1.385 -0.106
ClNO Nitrosyl chloride rNCl 1.975 2.077 0.102
C12H8 biphenylene rCC 1.524 1.424 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
ZnS Zinc sulfide rSZn 2.046 2.135 0.089
PS phosphorus sulfide rPS 1.900 1.817 -0.083
Si2 Silicon diatomic rSiSi 2.246 2.164 -0.082
C2 Carbon diatomic rCC 1.243 1.324 0.081
NaLi lithium sodium rLiNa 2.889 2.970 0.081
C12H8 biphenylene rCC 1.432 1.510 0.078
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
SeO Selenium monoxide rSeO 1.639 1.712 0.073
NS Mononitrogen monosulfide rNS 1.497 1.429 -0.068
SOCl2 thionyl chloride rSCl 2.076 2.143 0.067
Se2 Selenium diatomic rSeSe 2.166 2.231 0.065
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.336 -0.064
As2 Arsenic diatomic rAsAs 2.103 2.166 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
AsN Arsenic mononitride rNAs 1.618 1.677 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
PCl5 Phosphorus pentachloride rPCl 2.214 2.156 -0.058
NaK Sodium Potassium rNaK 3.589 3.532 -0.057
CuH Copper monohydride rHCu 1.463 1.408 -0.055
CuH Copper monohydride rHCu 1.463 1.408 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
GeF Germanium monofluoride rFGe 1.745 1.797 0.052
HClO4 perchloric acid rOCl 1.641 1.693 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
60 molecules.