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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-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 7.459 3.569
N2O3 Dinitrogen trioxide rNO 1.142 3.226 2.084
FO2 Dioxygen monofluoride rFO 1.649 3.600 1.951
Ar2 Argon dimer rArAr 3.758 5.294 1.536
N2O3 Dinitrogen trioxide rNO 1.202 2.368 1.166
H2ONH3 Water Ammonia Dimer rNH 2.983 2.152 -0.831
N2O3 Dinitrogen trioxide rNN 1.864 1.116 -0.748
VO Vanadium monoxide rVO 1.589 0.845 -0.744
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
ONNO NO dimer rNN 2.236 1.517 -0.719
Ne2 Neon dimer rNeNe 3.100 3.645 0.545
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
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
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
Be2 Beryllium diatomic rBeBe 2.460 2.048 -0.412
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
NH3NH3 Ammonia Dimer rCC 1.394 0.989 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 0.994 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
N2O3 Dinitrogen trioxide rNO 1.217 1.602 0.385
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
Al2 Aluminum diatomic rAlAl 2.701 3.000 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
C4H8O2 1,3-Dioxane rCH 1.095 1.382 0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
B2 Boron diatomic rBB 1.590 1.336 -0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
N2O4 Dinitrogen tetroxide rNN 1.782 1.592 -0.190
Si2 Silicon diatomic rSiSi 2.246 2.060 -0.186
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Al2 Aluminum diatomic rAlAl 2.701 2.549 -0.152
Al2 Aluminum diatomic rAlAl 2.701 2.549 -0.152
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
C3H3NO Oxazole rCN 1.395 1.262 -0.133
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO Nitrosyl fluoride rNF 1.512 1.391 -0.121
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
NaLi lithium sodium rLiNa 2.889 2.999 0.110
F2+ flourine diatomic cation rFF 1.322 1.214 -0.108
CuH Copper monohydride rHCu 1.463 1.570 0.108
SiP Silicon monophosphide rSiP 2.078 1.970 -0.107
Si2 Silicon diatomic rSiSi 2.246 2.145 -0.101
HNO2 Nitrous acid rNO 1.442 1.344 -0.098
NO3 Nitrogen trioxide rNO 1.238 1.332 0.095
BN boron nitride rBN 1.325 1.234 -0.091
BN boron nitride rBN 1.325 1.234 -0.091
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
C5H8O Cyclopentanone rCH 1.095 1.183 0.088
F3NO Nitrogen trifluoride oxide rNF 1.431 1.343 -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 1.677 0.087
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.329 -0.085
O3 Ozone rOO 1.278 1.194 -0.084
F2 Fluorine diatomic rFF 1.412 1.328 -0.084
F2 Fluorine diatomic rFF 1.412 1.328 -0.084
ClNO2 Nitryl chloride rNCl 1.840 1.758 -0.082
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
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 -0.074
BO2 Boron dioxide rBO 1.265 1.191 -0.074
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
HNO3 Nitric acid rNO 1.406 1.332 -0.074
CH3NO3 Methyl nitrate rNO 1.402 1.328 -0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.692 -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 1.175 -0.071
F2O Difluorine monoxide rFO 1.405 1.335 -0.070
ClOOCl Dichlorine dioxide rOO 1.426 1.357 -0.069
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.353 -0.068
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.353 -0.068
HClO4 perchloric acid rOCl 1.641 1.573 -0.068
HCF Fluoromethylene rCH 1.138 1.073 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
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
TiCl Titanium Monochloride rClTi 2.265 2.327 0.062
S2Cl2 Disulfur dichloride rSS 1.931 1.992 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
BC boron monocarbide rBC 1.491 1.431 -0.060
BC boron monocarbide rBC 1.491 1.431 -0.060
O2- oxygen diatomic anion rOO 1.350 1.291 -0.059
HPO HPO rPO 1.512 1.453 -0.059
B3N3H6 borazine rHN 1.050 0.992 -0.058
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
N2F2 (Z)-Difluorodiazene rNF 1.384 1.326 -0.058
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
C6H6 Fulvene rCH 1.130 1.074 -0.056
NH2OH hydroxylamine rNO 1.453 1.397 -0.056
C3H8O2 1,3-Propanediol rCH 1.140 1.085 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.076 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.054
O2+ diatomic oxygen cation rOO 1.116 1.062 -0.054
C6H5OCH3 Anisole rCO 1.399 1.345 -0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
C5H12O Butane, 1-methoxy- rCO 1.448 1.394 -0.054
CH3CH2NH2 Ethylamine rNH 1.052 0.998 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.054
P2+ phosphorus dimer cation rPP 1.986 1.933 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
AlN Aluminum nitride rNAl 1.786 1.734 -0.053
BrNO Nitrosyl bromide rNO 1.146 1.093 -0.053
O2 Oxygen diatomic rOO 1.208 1.155 -0.053
ClFO3 Perchloryl fluoride rFCl 1.598 1.546 -0.052
BrF3 Bromine trifluoride rFBr 1.721 1.669 -0.052
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.051
SO Sulfur monoxide rOS 1.500 1.449 -0.051
ClNO Nitrosyl chloride rNCl 1.975 1.925 -0.050
152 molecules.