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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 MP4/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
Mg2 Magnesium diatomic rMgMg 3.891 4.229 0.339
Al2 Aluminum diatomic rAlAl 2.701 2.994 0.293
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
N2O3 Dinitrogen trioxide rNN 1.864 2.057 0.193
B2 Boron diatomic rBB 1.590 1.410 -0.180
Si2 Silicon diatomic rSiSi 2.246 2.081 -0.165
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
AlN Aluminum nitride rNAl 1.786 1.642 -0.144
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
ZnS Zinc sulfide rSZn 2.046 2.161 0.114
BC boron monocarbide rBC 1.491 1.396 -0.095
C2 Carbon diatomic rCC 1.243 1.333 0.091
BeO beryllium oxide rBeO 1.331 1.418 0.087
SeO Selenium monoxide rSeO 1.639 1.724 0.084
AsN Arsenic mononitride rNAs 1.618 1.701 0.083
HClO4 perchloric acid rOCl 1.641 1.722 0.081
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
Se2 Selenium diatomic rSeSe 2.166 2.241 0.075
TiCl4 Titanium tetrachloride rTiCl 2.170 2.239 0.069
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
As2 Arsenic diatomic rAsAs 2.103 2.164 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
S2 Sulfur diatomic rSS 1.889 1.950 0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.090 0.060
Cl2+ chlorine diatomic cation rClCl 1.892 1.951 0.060
F2SO Thionyl Fluoride rFS 1.585 1.642 0.057
B2 Boron diatomic rBB 1.590 1.646 0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
NaK Sodium Potassium rNaK 3.589 3.534 -0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
SO+ sulfur monoxide cation rOS 1.424 1.476 0.052
HClO4 perchloric acid rOCl 1.404 1.456 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
CO Carbon monoxide rCO 1.128 1.179 0.051
Se2 Selenium diatomic rSeSe 2.166 2.217 0.051
NS+ nitrogen sulfide cation rNS 1.440 1.491 0.051
46 molecules.