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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 B3PW91/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 5.971 2.213
VO Vanadium monoxide rVO 1.589 0.757 -0.832
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
Al2 Aluminum diatomic rAlAl 2.701 3.062 0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
C4H8O2 1,3-Dioxane rCH 1.095 1.400 0.305
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Mg2 Magnesium diatomic rMgMg 3.891 3.608 -0.282
Mg2 Magnesium diatomic rMgMg 3.891 3.608 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.176
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.176
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
LiK Lithium Potassium rLiK 3.270 3.393 0.123
K2 Potassium dimer rKK 3.905 4.022 0.117
He2+ helium dimer cation rHeHe 1.081 1.191 0.110
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
C3H3NO Oxazole rCN 1.395 1.288 -0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
ZnS Zinc sulfide rSZn 2.046 2.148 0.101
FO2 Dioxygen monofluoride rFO 1.649 1.750 0.101
SiP Silicon monophosphide rSiP 2.078 1.979 -0.098
Ne2+ Neon dimer cation rNeNe 1.765 1.862 0.097
LiO lithium oxide rLiO 1.688 1.592 -0.096
LiO lithium oxide rLiO 1.688 1.592 -0.096
ClFO3 Perchloryl fluoride rFCl 1.598 1.693 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.773 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.773 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.914 0.074
BC boron monocarbide rBC 1.491 1.418 -0.073
CO Carbon monoxide rCO 1.128 1.201 0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
ClS2 Sulfur chloride rSCl 2.071 2.140 0.069
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
C2 Carbon diatomic rCC 1.243 1.306 0.064
C2 Carbon diatomic rCC 1.243 1.306 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
SOCl2 thionyl chloride rSCl 2.076 2.140 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
S2Cl2 Disulfur dichloride rSCl 2.057 2.115 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
HClO4 perchloric acid rOCl 1.641 1.697 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
BrF3 Bromine trifluoride rFBr 1.721 1.774 0.053
IF Iodine monofluoride rFI 1.910 1.962 0.052
CH3OCl methyl hypochlorite rOCl 1.674 1.726 0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.582 0.052
94 molecules.