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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.757 -0.832
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
Ar2 Argon dimer rArAr 3.758 4.100 0.342
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
Be2 Beryllium diatomic rBeBe 2.460 2.754 0.294
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.141
Ne2 Neon dimer rNeNe 3.100 2.979 -0.121
Na2 Sodium diatomic rNaNa 3.079 2.960 -0.119
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C3H3NO Oxazole rCN 1.395 1.290 -0.105
Mg2 Magnesium diatomic rMgMg 3.891 3.787 -0.103
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
CO Carbon monoxide rCO 1.128 1.200 0.071
C2 Carbon diatomic rCC 1.243 1.313 0.070
AlCl Aluminum monochloride rAlCl 2.130 2.194 0.064
BN boron nitride rBN 1.325 1.262 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
HClO4 perchloric acid rOCl 1.404 1.461 0.057
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
SiF3 Silicon trifluoride radical rFSi 1.565 1.620 0.055
GaCl Gallium monochloride rClGa 2.202 2.256 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
H2O2 Hydrogen peroxide rOO 1.475 1.422 -0.053
SiF2 Silicon difluoride rFSi 1.590 1.642 0.052
48 molecules.