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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 6.921 4.461
Mg2 Magnesium diatomic rMgMg 3.891 7.462 3.572
Ar2 Argon dimer rArAr 3.758 4.764 1.006
VO Vanadium monoxide rVO 1.589 0.842 -0.747
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
ONNO NO dimer rNN 2.236 1.515 -0.721
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.080 -0.460
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.083 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.079 -0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
NH3NH3 Ammonia Dimer rCC 1.394 0.989 -0.405
NH3NH3 Ammonia Dimer rCC 1.389 0.994 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
Al2 Aluminum diatomic rAlAl 2.701 3.010 0.309
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.388 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.507 0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
N2O3 Dinitrogen trioxide rNN 1.864 1.596 -0.268
B2 Boron diatomic rBB 1.590 1.337 -0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
Si2 Silicon diatomic rSiSi 2.246 2.059 -0.187
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Al2 Aluminum diatomic rAlAl 2.701 2.548 -0.153
Al2 Aluminum diatomic rAlAl 2.701 2.548 -0.153
BeCl beryllium chloride rBeCl 1.797 1.655 -0.142
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
C3H3NO Oxazole rCN 1.395 1.262 -0.133
FNO Nitrosyl fluoride rNF 1.512 1.385 -0.127
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
C12H8 biphenylene rCC 1.524 1.410 -0.114
Li2 Lithium diatomic rLiLi 2.673 2.783 0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
F2+ flourine diatomic cation rFF 1.322 1.213 -0.109
SiP Silicon monophosphide rSiP 2.078 1.969 -0.109
HNO2 Nitrous acid rNO 1.442 1.345 -0.097
NO3 Nitrogen trioxide rNO 1.238 1.332 0.094
BN boron nitride rBN 1.325 1.234 -0.091
BN boron nitride rBN 1.325 1.234 -0.091
F3NO Nitrogen trifluoride oxide rNF 1.431 1.342 -0.089
C5H8O Cyclopentanone rCH 1.095 1.183 0.088
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
B2 Boron diatomic rBB 1.590 1.503 -0.087
B2 Boron diatomic rBB 1.590 1.503 -0.087
B2 Boron diatomic rBB 1.590 1.676 0.086
O3 Ozone rOO 1.278 1.194 -0.084
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
F2 Fluorine diatomic rFF 1.412 1.329 -0.083
F2 Fluorine diatomic rFF 1.412 1.329 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.759 -0.081
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
HOF Hypofluorous acid rFO 1.442 1.364 -0.078
CH3ONO Methyl nitrite rNO 1.398 1.323 -0.075
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.001 -0.075
BO2 Boron dioxide rBO 1.265 1.191 -0.075
BO2 Boron dioxide rBO 1.265 1.191 -0.075
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
CH3NO3 Methyl nitrate rNO 1.402 1.328 -0.074
HNO3 Nitric acid rNO 1.406 1.332 -0.074
C12H8 biphenylene rCC 1.432 1.505 0.073
FNO3 Fluorine nitrate rFO 1.409 1.336 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.329 -0.071
C2Cl2 dichloroacetylene rCC 1.246 1.176 -0.070
F2O Difluorine monoxide rFO 1.405 1.335 -0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.352 -0.069
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.352 -0.069
ClOOCl Dichlorine dioxide rOO 1.426 1.357 -0.069
HClO4 perchloric acid rOCl 1.641 1.572 -0.069
Ne2+ Neon dimer cation rNeNe 1.765 1.697 -0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
HCF Fluoromethylene rCH 1.138 1.074 -0.064
H2O3 Hydrogen trioxide rOO 1.428 1.364 -0.064
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
BrF5 bromine pentafluoride rFBr 1.774 1.711 -0.063
S2Cl2 Disulfur dichloride rSS 1.931 1.992 0.061
HNO Nitrosyl hydride rNH 1.090 1.031 -0.060
TiCl Titanium Monochloride rClTi 2.265 2.324 0.060
HPO HPO rPO 1.512 1.453 -0.059
BC boron monocarbide rBC 1.491 1.432 -0.059
BC boron monocarbide rBC 1.491 1.433 -0.059
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
B3N3H6 borazine rHN 1.050 0.992 -0.058
O2- oxygen diatomic anion rOO 1.350 1.292 -0.058
N2F2 (Z)-Difluorodiazene rNF 1.384 1.326 -0.058
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
C6H6 Fulvene rCH 1.130 1.074 -0.056
CO Carbon monoxide rCO 1.128 1.184 0.056
BeO beryllium oxide rBeO 1.331 1.275 -0.056
C3H8O2 1,3-Propanediol rCH 1.140 1.085 -0.055
NH2OH hydroxylamine rNO 1.453 1.398 -0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.055
C6H5OCH3 Anisole rCO 1.399 1.345 -0.054
AlN Aluminum nitride rNAl 1.786 1.732 -0.054
P2+ phosphorus dimer cation rPP 1.986 1.932 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.053
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
ClFO3 Perchloryl fluoride rFCl 1.598 1.545 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
BrNO Nitrosyl bromide rNO 1.146 1.093 -0.053
O2 Oxygen diatomic rOO 1.208 1.155 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
BrF3 Bromine trifluoride rFBr 1.721 1.670 -0.051
SeO2 Selenium dioxide rSeO 1.607 1.556 -0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.326 -0.051
139 molecules.