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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 M06-2X/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.247 4.819
C12H8 biphenylene rCC 1.370 2.889 1.519
C12H8 biphenylene rCC 1.372 2.449 1.077
Ne2 Neon dimer rNeNe 3.100 2.636 -0.464
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.801 0.341
HClO4 perchloric acid rOCl 1.404 1.678 0.274
HClO4 perchloric acid rOCl 1.414 1.670 0.256
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.236 0.206
HClO4 perchloric acid rOCl 1.641 1.840 0.199
NaK Sodium Potassium rNaK 3.589 3.391 -0.198
SCl sulfur monochloride rSCl 1.975 2.163 0.187
Cl2 Chlorine diatomic rClCl 1.988 2.169 0.181
SCl2 Sulfur dichloride rSCl 2.014 2.192 0.178
SO2F2 Sulfuryl fluoride rFS 1.530 1.703 0.173
SO2F2 Sulfuryl fluoride rOS 1.405 1.575 0.170
CaH Calcium monohydride rHCa 2.003 2.163 0.161
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
F2SO Thionyl Fluoride rOS 1.413 1.562 0.149
AlCl Aluminum monochloride rAlCl 2.130 2.277 0.147
F2SO Thionyl Fluoride rFS 1.585 1.727 0.141
SF5Cl sulfur chloropentafluoride rFS 1.576 1.713 0.137
SO Sulfur monoxide rSO 1.481 1.612 0.131
SO Sulfur monoxide rSO 1.481 1.612 0.131
Na2 Sodium diatomic rNaNa 3.079 2.953 -0.126
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
GeCl Germanium monochloride rClGe 2.164 2.286 0.122
PBr3 Phosphorus tribromide rPBr 2.220 2.334 0.114
SO Sulfur monoxide rOS 1.500 1.612 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
As4 Arsenic tetramer rAsAs 2.435 2.540 0.105
CH3CH2O Ethoxy radical rCC 1.521 1.418 -0.103
SiF2 Silicon difluoride rFSi 1.590 1.691 0.101
K2 Potassium dimer rKK 3.905 3.804 -0.101
CO Carbon monoxide rCO 1.128 1.229 0.100
PO Phosphorus monoxide rPO 1.476 1.574 0.098
C12H8 biphenylene rCC 1.524 1.427 -0.097
GaCl Gallium monochloride rClGa 2.202 2.297 0.095
C12H8 biphenylene rCC 1.432 1.516 0.084
GeCl2 Germanium dichloride rClGe 2.186 2.269 0.083
B2 Boron diatomic rBB 1.590 1.665 0.075
Mg2 Magnesium diatomic rMgMg 3.891 3.816 -0.074
HOBr Hypobromous acid rBrO 1.834 1.907 0.073
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
P2 Phosphorus diatomic rPP 1.893 1.957 0.064
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.827 0.062
CH3OCl methyl hypochlorite rCO 1.389 1.451 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
BBr Boron monobromide rBBr 1.888 1.947 0.059
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
BF Boron monofluoride rBF 1.267 1.322 0.055
BN boron nitride rBN 1.325 1.273 -0.052
53 molecules.