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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 mPW1PW91/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.755 -0.834
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Ar2 Argon dimer rArAr 3.758 4.446 0.688
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
Al2 Aluminum diatomic rAlAl 2.701 3.051 0.350
Ne2 Neon dimer rNeNe 3.100 2.764 -0.336
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.401 0.314
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.292
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
FO2 Dioxygen monofluoride rFO 1.649 1.864 0.215
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
LiK Lithium Potassium rLiK 3.270 3.393 0.123
K2 Potassium dimer rKK 3.905 4.025 0.120
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
C3H3NO Oxazole rCN 1.395 1.286 -0.110
C12H8 biphenylene rCC 1.524 1.417 -0.107
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
SiP Silicon monophosphide rSiP 2.078 1.975 -0.103
ZnS Zinc sulfide rSZn 2.046 2.145 0.098
Si2 Silicon diatomic rSiSi 2.246 2.153 -0.093
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
Ne2+ Neon dimer cation rNeNe 1.765 1.841 0.076
BC boron monocarbide rBC 1.491 1.416 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
CO Carbon monoxide rCO 1.128 1.198 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.513 -0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.067
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
BrF5 bromine pentafluoride rFBr 1.689 1.747 0.058
Be2 Beryllium diatomic rBeBe 2.460 2.516 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
He2+ helium dimer cation rHeHe 1.081 1.136 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.894 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.355 -0.050
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
88 molecules.