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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.922 4.462
Mg2 Magnesium diatomic rMgMg 3.891 7.493 3.603
Ar2 Argon dimer rArAr 3.758 4.869 1.111
VO Vanadium monoxide rVO 1.589 0.849 -0.741
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
ONNO NO dimer rNN 2.236 1.512 -0.724
Ne2 Neon dimer rNeNe 3.100 3.644 0.544
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
Al2 Aluminum diatomic rAlAl 2.701 2.274 -0.427
Al2 Aluminum diatomic rAlAl 2.701 2.274 -0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.086 -0.410
NH3NH3 Ammonia Dimer rCC 1.394 0.994 -0.400
Be2 Beryllium diatomic rBeBe 2.460 2.061 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
Al2 Aluminum diatomic rAlAl 2.701 3.015 0.314
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C4H8O2 1,3-Dioxane rCH 1.095 1.388 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.313 0.273
N2O3 Dinitrogen trioxide rNN 1.864 1.595 -0.269
B2 Boron diatomic rBB 1.590 1.352 -0.238
N2O4 Dinitrogen tetroxide rNN 1.782 1.589 -0.193
BO2 Boron dioxide rBO 1.265 1.440 0.174
BO2 Boron dioxide rBO 1.265 1.440 0.174
Si2 Silicon diatomic rSiSi 2.246 2.074 -0.172
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
Li2 Lithium diatomic rLiLi 2.673 2.803 0.130
C3H3NO Oxazole rCN 1.395 1.269 -0.126
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
Na2 Sodium diatomic rNaNa 3.079 3.198 0.119
NaLi lithium sodium rLiNa 2.889 3.004 0.115
FNO Nitrosyl fluoride rNF 1.512 1.402 -0.110
ClF3 Chlorine trifluoride rFCl 1.597 1.707 0.110
ClF3 Chlorine trifluoride rFCl 1.597 1.707 0.110
C12H8 biphenylene rCC 1.524 1.416 -0.108
AlO Aluminum monoxide rAlO 1.618 1.723 0.105
AlO Aluminum monoxide rAlO 1.618 1.723 0.105
F2+ flourine diatomic cation rFF 1.322 1.218 -0.104
B2 Boron diatomic rBB 1.590 1.690 0.100
HNO2 Nitrous acid rNO 1.442 1.345 -0.097
C5H8O Cyclopentanone rCH 1.095 1.190 0.095
NO3 Nitrogen trioxide rNO 1.238 1.332 0.094
SiP Silicon monophosphide rSiP 2.078 1.983 -0.094
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
H2O2 Hydrogen peroxide rOO 1.475 1.389 -0.086
H2O2 Hydrogen peroxide rOO 1.475 1.389 -0.086
AlN Aluminum nitride rNAl 1.786 1.871 0.085
AlN Aluminum nitride rNAl 1.786 1.871 0.085
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.348 -0.083
O3 Ozone rOO 1.278 1.197 -0.081
S2Cl2 Disulfur dichloride rSS 1.931 2.012 0.081
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
F2 Fluorine diatomic rFF 1.412 1.338 -0.074
F2 Fluorine diatomic rFF 1.412 1.338 -0.074
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
HNO3 Nitric acid rNO 1.406 1.333 -0.073
CH3NO3 Methyl nitrate rNO 1.402 1.329 -0.073
CH2O2 Dioxirane rOO 1.516 1.443 -0.072
HOF Hypofluorous acid rFO 1.442 1.370 -0.072
ClNO2 Nitryl chloride rNCl 1.840 1.771 -0.069
AlCl Aluminum monochloride rAlCl 2.130 2.199 0.069
FNO3 Fluorine nitrate rFO 1.409 1.341 -0.068
TiCl Titanium Monochloride rClTi 2.265 2.332 0.067
NS Mononitrogen monosulfide rNS 1.497 1.563 0.066
GaO Gallium monoxide rOGa 1.743 1.808 0.065
F2O Difluorine monoxide rFO 1.405 1.340 -0.065
PS phosphorus sulfide rPS 1.900 1.963 0.063
PS phosphorus sulfide rPS 1.900 1.963 0.063
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.358 -0.063
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.358 -0.063
H2O3 Hydrogen trioxide rOO 1.428 1.366 -0.062
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
CO Carbon monoxide rCO 1.128 1.190 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
SiP Silicon monophosphide rSiP 2.078 2.139 0.061
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.339 -0.061
B2 Boron diatomic rBB 1.590 1.651 0.061
B2 Boron diatomic rBB 1.590 1.651 0.061
C2Cl2 dichloroacetylene rCC 1.246 1.185 -0.061
CP Carbon monophosphide rCP 1.562 1.623 0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.705 -0.060
GaCl Gallium monochloride rClGa 2.202 2.260 0.058
NaBr Sodium Bromide rNaBr 2.502 2.560 0.058
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.058
O2- oxygen diatomic anion rOO 1.350 1.292 -0.058
C2 Carbon diatomic rCC 1.243 1.300 0.057
C2 Carbon diatomic rCC 1.243 1.300 0.057
HCF Fluoromethylene rCH 1.138 1.082 -0.056
NCl nitrogen monochloride rNCl 1.611 1.667 0.056
BrO Bromine monoxide rOBr 1.718 1.774 0.056
C3H8O2 Propylene glycol rOH 1.000 0.944 -0.056
NF2 Difluoroamino radical rNF 1.370 1.314 -0.056
NF2 Difluoroamino radical rNF 1.370 1.314 -0.056
HNO Nitrosyl hydride rNH 1.090 1.035 -0.055
LiBr Lithium Bromide rLiBr 2.170 2.225 0.055
NH2OH hydroxylamine rNO 1.453 1.399 -0.054
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
Si2H6 disilane rSiSi 2.320 2.374 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.023 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
GeCl Germanium monochloride rClGe 2.164 2.217 0.053
ClS2 Sulfur chloride rSS 1.906 1.958 0.052
BC boron monocarbide rBC 1.491 1.440 -0.051
ZnS Zinc sulfide rSZn 2.046 2.097 0.051
N2F2 (Z)-Difluorodiazene rNF 1.384 1.333 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
138 molecules.