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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 B3LYP/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H6O2 1,2-Ethanediol rOH 0.950 2.090 1.140
H2ONH3 Water Ammonia Dimer rNH 2.983 1.970 -1.013
C2H6O2 1,2-Ethanediol rCO 1.420 2.367 0.947
C2H6O2 1,2-Ethanediol rCH 1.093 1.963 0.870
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Al2 Aluminum diatomic rAlAl 2.701 3.050 0.349
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
ONNO NO dimer rNN 2.236 1.968 -0.268
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
AlN Aluminum nitride rNAl 1.786 1.681 -0.105
BC boron monocarbide rBC 1.491 1.414 -0.077
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
CO Carbon monoxide rCO 1.128 1.202 0.074
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.067
ClOOCl Dichlorine dioxide rOO 1.426 1.360 -0.066
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
C2 Carbon diatomic rCC 1.243 1.301 0.059
ClNO2 Nitryl chloride rNCl 1.840 1.899 0.059
ClS2 Sulfur chloride rSCl 2.071 2.128 0.057
ClOOCl Dichlorine dioxide rOCl 1.704 1.761 0.057
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
LiCl- lithium chloride anion rLiCl 2.180 2.125 -0.055
SOCl2 thionyl chloride rSCl 2.076 2.129 0.053
S2Cl2 Disulfur dichloride rSCl 2.057 2.109 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
35 molecules.