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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 HF/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.391 3.931
Be2 Beryllium diatomic rBeBe 2.460 6.375 3.915
Mg2 Magnesium diatomic rMgMg 3.891 7.495 3.605
FO2 Dioxygen monofluoride rFO 1.649 2.893 1.244
VO Vanadium monoxide rVO 1.589 0.844 -0.745
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
ONNO NO dimer rNN 2.236 1.522 -0.714
Ar2 Argon dimer rArAr 3.758 4.442 0.684
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
Be2 Beryllium diatomic rBeBe 2.460 2.060 -0.400
NH3NH3 Ammonia Dimer rCC 1.394 0.996 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
Al2 Aluminum diatomic rAlAl 2.701 3.040 0.339
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
Ne2 Neon dimer rNeNe 3.100 2.811 -0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.317 0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
N2O3 Dinitrogen trioxide rNN 1.864 1.600 -0.264
B2 Boron diatomic rBB 1.590 1.352 -0.238
N2O4 Dinitrogen tetroxide rNN 1.782 1.593 -0.189
Si2 Silicon diatomic rSiSi 2.246 2.071 -0.175
Al2 Aluminum diatomic rAlAl 2.701 2.556 -0.145
Al2 Aluminum diatomic rAlAl 2.701 2.556 -0.145
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.385 -0.136
Li2 Lithium diatomic rLiLi 2.673 2.808 0.135
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
C3H3NO Oxazole rCN 1.395 1.267 -0.128
Na2 Sodium diatomic rNaNa 3.079 3.203 0.124
NaLi lithium sodium rLiNa 2.889 3.007 0.118
FNO Nitrosyl fluoride rNF 1.512 1.394 -0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.713 0.117
ClF3 Chlorine trifluoride rFCl 1.597 1.713 0.117
FNO3 Fluorine nitrate rNO 1.507 1.392 -0.115
AlO Aluminum monoxide rAlO 1.618 1.729 0.111
AlO Aluminum monoxide rAlO 1.618 1.729 0.111
C12H8 biphenylene rCC 1.524 1.416 -0.108
F2+ flourine diatomic cation rFF 1.322 1.220 -0.102
SiP Silicon monophosphide rSiP 2.078 1.979 -0.098
B2 Boron diatomic rBB 1.590 1.688 0.098
HNO2 Nitrous acid rNO 1.442 1.346 -0.096
NO3 Nitrogen trioxide rNO 1.238 1.333 0.096
Si2 Silicon diatomic rSiSi 2.246 2.153 -0.093
C5H8O Cyclopentanone rCH 1.095 1.187 0.092
BN boron nitride rBN 1.325 1.240 -0.085
BN boron nitride rBN 1.325 1.240 -0.085
S2Cl2 Disulfur dichloride rSS 1.931 2.015 0.084
H2O2 Hydrogen peroxide rOO 1.475 1.393 -0.082
H2O2 Hydrogen peroxide rOO 1.475 1.393 -0.082
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
O3 Ozone rOO 1.278 1.197 -0.081
C12H8 biphenylene rCC 1.432 1.510 0.078
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.337 -0.077
BrO Bromine monoxide rOBr 1.718 1.795 0.077
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
CH2O2 Dioxirane rOO 1.516 1.442 -0.074
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
HNO3 Nitric acid rNO 1.406 1.333 -0.073
AlN Aluminum nitride rNAl 1.786 1.859 0.073
AlN Aluminum nitride rNAl 1.786 1.859 0.073
BO2 Boron dioxide rBO 1.265 1.193 -0.072
BO2 Boron dioxide rBO 1.265 1.193 -0.072
CH3NO3 Methyl nitrate rNO 1.402 1.331 -0.071
NS Mononitrogen monosulfide rNS 1.497 1.565 0.068
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
F2 Fluorine diatomic rFF 1.412 1.347 -0.065
F2 Fluorine diatomic rFF 1.412 1.347 -0.065
PS phosphorus sulfide rPS 1.900 1.964 0.064
PS phosphorus sulfide rPS 1.900 1.964 0.064
CO Carbon monoxide rCO 1.128 1.192 0.064
TiCl Titanium Monochloride rClTi 2.265 2.328 0.063
NCl nitrogen monochloride rNCl 1.611 1.674 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
SiP Silicon monophosphide rSiP 2.078 2.139 0.062
FNO3 Fluorine nitrate rFO 1.409 1.348 -0.061
C2Cl2 dichloroacetylene rCC 1.246 1.185 -0.061
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.339 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
CP Carbon monophosphide rCP 1.562 1.622 0.060
AlCl Aluminum monochloride rAlCl 2.130 2.190 0.060
GaO Gallium monoxide rOGa 1.743 1.803 0.060
LiCl lithium chloride rLiCl 2.021 2.080 0.059
LiCl lithium chloride rLiCl 2.021 2.080 0.059
H2O3 Hydrogen trioxide rOO 1.428 1.369 -0.059
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
F2O Difluorine monoxide rFO 1.405 1.347 -0.058
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.363 -0.058
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.363 -0.058
C2 Carbon diatomic rCC 1.243 1.299 0.056
C2 Carbon diatomic rCC 1.243 1.299 0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.349 -0.056
O2- oxygen diatomic anion rOO 1.350 1.294 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
HCF Fluoromethylene rCH 1.138 1.083 -0.055
ClS2 Sulfur chloride rSS 1.906 1.961 0.055
Si2H6 disilane rSiSi 2.320 2.374 0.054
ClNO2 Nitryl chloride rNCl 1.840 1.786 -0.054
NH2OH hydroxylamine rNO 1.453 1.400 -0.053
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.053
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.053
N2F2 (Z)-Difluorodiazene rNF 1.384 1.331 -0.053
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.023 -0.053
C3H8O2 Propylene glycol rOH 1.000 0.948 -0.052
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
B3N3H6 borazine rHN 1.050 0.998 -0.052
SiCl Clorosilylidyne rSiCl 2.061 2.113 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
HNO Nitrosyl hydride rNH 1.090 1.039 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
GaCl3 Gallium trichloride rClGa 2.180 2.130 -0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.715 -0.050
C6H5OCH3 Anisole rCO 1.399 1.349 -0.050
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
CaH Calcium monohydride rHCa 2.003 2.053 0.050
148 molecules.