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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 PBEPBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.172 1.826
C3H4 cyclopropene rCH 1.088 2.481 1.393
C3H4 cyclopropene rCH 1.072 2.264 1.192
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.550 1.044
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.388
Al2 Aluminum diatomic rAlAl 2.701 3.071 0.370
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
B2 Boron diatomic rBB 1.590 1.372 -0.218
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
ONNO NO dimer rNN 2.236 2.032 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.069 -0.177
CH3CH2O Ethoxy radical rCC 1.521 1.353 -0.168
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
ClNO2 Nitryl chloride rNCl 1.840 1.934 0.094
CO Carbon monoxide rCO 1.128 1.212 0.084
HClO4 perchloric acid rOCl 1.641 1.723 0.082
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.103 0.073
SO2F2 Sulfuryl fluoride rFS 1.530 1.594 0.064
S2Cl2 Disulfur dichloride rSCl 2.057 2.121 0.064
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
F2SO Thionyl Fluoride rFS 1.585 1.645 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClS2 Sulfur chloride rSCl 2.071 2.131 0.060
SOCl2 thionyl chloride rSCl 2.076 2.135 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
HPO HPO rPH 1.433 1.488 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
HClO4 perchloric acid rOCl 1.404 1.458 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
CH3ONO Methyl nitrite rNO 1.398 1.450 0.052
HN3 hydrogen azide rNH 0.975 1.026 0.051
39 molecules.