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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 6.120 2.362
VO Vanadium monoxide rVO 1.589 0.759 -0.831
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
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 1.101 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.066 0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
C3H3NO Oxazole rCH 1.075 1.387 0.312
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2 Aluminum diatomic rAlAl 2.701 2.500 -0.201
Al2 Aluminum diatomic rAlAl 2.701 2.500 -0.201
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
Si2 Silicon diatomic rSiSi 2.246 2.071 -0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.768 0.171
ClF3 Chlorine trifluoride rFCl 1.597 1.768 0.171
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
BeCl beryllium chloride rBeCl 1.797 1.654 -0.143
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.106 -0.134
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
C3H3NO Oxazole rCN 1.395 1.294 -0.102
C12H8 biphenylene rCC 1.524 1.423 -0.101
ClFO3 Perchloryl fluoride rFCl 1.598 1.695 0.097
AlN Aluminum nitride rNAl 1.786 1.693 -0.093
SiP Silicon monophosphide rSiP 2.078 1.996 -0.082
Ne2+ Neon dimer cation rNeNe 1.765 1.846 0.081
CO Carbon monoxide rCO 1.128 1.209 0.081
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
SO2F2 Sulfuryl fluoride rFS 1.530 1.605 0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.915 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
C2 Carbon diatomic rCC 1.243 1.316 0.073
C2 Carbon diatomic rCC 1.243 1.316 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.768 0.071
ClF3 Chlorine trifluoride rFCl 1.697 1.768 0.071
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
BHCl2 Borane, dichloro- rBH 1.130 1.197 0.067
HClO4 perchloric acid rOCl 1.641 1.708 0.067
B2 Boron diatomic rBB 1.590 1.655 0.065
B2 Boron diatomic rBB 1.590 1.654 0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
HClO4 perchloric acid rOCl 1.404 1.468 0.064
BC boron monocarbide rBC 1.491 1.428 -0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
F2SO Thionyl Fluoride rFS 1.585 1.648 0.063
H2SO4 Sulfuric acid rSO 1.574 1.636 0.062
SF4 Sulfur tetrafluoride rSF 1.545 1.607 0.062
PF3 Phosphorus trifluoride rFP 1.561 1.622 0.061
F3PO Phosphoryl fluoride rFP 1.524 1.585 0.061
SOCl2 thionyl chloride rSCl 2.076 2.137 0.061
SiF silicon monofluoride rSiF 1.604 1.665 0.061
SiF silicon monofluoride rSiF 1.604 1.665 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
AlCl Aluminum monochloride rAlCl 2.130 2.190 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.060
Ne2 Neon dimer rNeNe 3.100 3.159 0.059
He2+ helium dimer cation rHeHe 1.081 1.139 0.058
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.088 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
SiF4 Silicon tetrafluoride rSiF 1.554 1.611 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
OClO Chlorine dioxide rClO 1.470 1.527 0.057
OClO Chlorine dioxide rClO 1.470 1.527 0.057
ClS2 Sulfur chloride rSCl 2.071 2.128 0.057
SiH3F monofluorosilane rSiF 1.595 1.651 0.057
ClFO3 Perchloryl fluoride rClO 1.400 1.456 0.056
PF5 Phosphorus pentafluoride rPF 1.534 1.590 0.056
AlF Aluminum monofluoride rAlF 1.654 1.709 0.054
CH3OCl methyl hypochlorite rOCl 1.674 1.728 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
BrF3 Bromine trifluoride rFBr 1.721 1.774 0.053
BN boron nitride rBN 1.325 1.272 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
HPO HPO rPH 1.433 1.485 0.052
PO- phosphorus monoxide anion rOP 1.540 1.592 0.052
PF phosphorus monofluoride rFP 1.593 1.644 0.052
Cl3PO Phosphoryl chloride rPCl 1.989 2.040 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
C2H6O2S Dimethyl sulfone rSO 1.431 1.481 0.050
SF2 sulfur difluoride rSF 1.587 1.638 0.050
115 molecules.