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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 B3LYPultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.244 4.816
C2H8N2 Ethylenediamine rCH 1.109 2.757 1.648
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.450 1.078
H2ONH3 Water Ammonia Dimer rNH 2.983 1.941 -1.042
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.365 0.935
Ne2 Neon dimer rNeNe 3.100 2.506 -0.594
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Al2 Aluminum diatomic rAlAl 2.701 3.065 0.364
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
CH3CH2O Ethoxy radical rCC 1.521 1.371 -0.150
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
CaH Calcium monohydride rHCa 2.003 2.123 0.121
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C12H8 biphenylene rCC 1.524 1.424 -0.100
CO Carbon monoxide rCO 1.128 1.215 0.087
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
NaK Sodium Potassium rNaK 3.589 3.510 -0.079
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
ClS2 Sulfur chloride rSCl 2.071 2.146 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.102 0.072
BC boron monocarbide rBC 1.491 1.421 -0.071
HClO4 perchloric acid rOCl 1.641 1.710 0.069
C2 Carbon diatomic rCC 1.243 1.311 0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
K2 Potassium dimer rKK 3.905 3.971 0.065
S2Cl2 Disulfur dichloride rSCl 2.057 2.122 0.065
KCl Potassium Chloride rKCl 2.667 2.730 0.064
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.844 0.063
HClO4 perchloric acid rOCl 1.404 1.465 0.061
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.864 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.055
H2SO4 Sulfuric acid rSO 1.574 1.628 0.054
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.454 0.054
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
MgOH magnesium hydroxide rMgO 1.767 1.820 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
PCl5 Phosphorus pentachloride rPCl 2.020 2.070 0.050
S2Cl2 Disulfur dichloride rSS 1.931 1.981 0.050
Li2 Lithium diatomic rLiLi 2.673 2.723 0.050
63 molecules.