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IV.D.7. (XVIII.A.2.)

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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.195 4.767
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
C12H8 biphenylene rCC 1.370 2.865 1.495
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
C12H8 biphenylene rCC 1.372 2.425 1.053
ONNO NO dimer rNN 2.236 1.509 -0.727
Be2 Beryllium diatomic rBeBe 2.460 1.804 -0.656
Ne2 Neon dimer rNeNe 3.100 2.635 -0.465
Al2 Aluminum diatomic rAlAl 2.701 2.257 -0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Al2 Aluminum diatomic rAlAl 2.701 2.999 0.298
K2 Potassium dimer rKK 3.905 4.201 0.296
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
N2O3 Dinitrogen trioxide rNN 1.864 1.582 -0.282
B2 Boron diatomic rBB 1.590 1.338 -0.252
N2O4 Dinitrogen tetroxide rNN 1.782 1.579 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
FNO Nitrosyl fluoride rNF 1.512 1.371 -0.141
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
FNO3 Fluorine nitrate rNO 1.507 1.381 -0.126
C12H8 biphenylene rCC 1.524 1.413 -0.111
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
CaCl calcium monochloride rClCa 2.437 2.543 0.106
NaLi lithium sodium rLiNa 2.889 2.994 0.105
NaK Sodium Potassium rNaK 3.589 3.688 0.099
HNO2 Nitrous acid rNO 1.442 1.343 -0.099
CaH Calcium monohydride rHCa 2.003 2.100 0.097
CaH Calcium monohydride rHCa 2.003 2.100 0.097
F3NO Nitrogen trifluoride oxide rNF 1.431 1.339 -0.092
BN boron nitride rBN 1.325 1.236 -0.089
BN boron nitride rBN 1.325 1.236 -0.089
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
B2 Boron diatomic rBB 1.590 1.504 -0.086
B2 Boron diatomic rBB 1.590 1.504 -0.086
LiO lithium oxide rLiO 1.688 1.603 -0.085
F2 Fluorine diatomic rFF 1.412 1.328 -0.083
O3 Ozone rOO 1.278 1.195 -0.083
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.757 -0.083
Cu2 Copper dimer rCuCu 2.220 2.138 -0.082
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.325 -0.082
B2 Boron diatomic rBB 1.590 1.671 0.081
HOF Hypofluorous acid rFO 1.442 1.361 -0.081
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.996 -0.080
KCl Potassium Chloride rKCl 2.667 2.743 0.077
PCl5 Phosphorus pentachloride rPCl 2.214 2.138 -0.076
BO2 Boron dioxide rBO 1.265 1.189 -0.076
CH3ONO Methyl nitrite rNO 1.398 1.323 -0.075
HNO3 Nitric acid rNO 1.406 1.331 -0.075
FNO3 Fluorine nitrate rFO 1.409 1.334 -0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
CH3NO3 Methyl nitrate rNO 1.402 1.328 -0.074
BrF5 bromine pentafluoride rFBr 1.774 1.700 -0.074
HClO4 perchloric acid rOCl 1.641 1.567 -0.074
As4 Arsenic tetramer rAsAs 2.435 2.361 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
F2O Difluorine monoxide rFO 1.405 1.333 -0.072
KBr Potassium Bromide rKBr 2.821 2.892 0.071
As2 Arsenic diatomic rAsAs 2.103 2.032 -0.071
KH Potassium hydride rHK 2.243 2.313 0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
C2Cl2 dichloroacetylene rCC 1.246 1.177 -0.069
AlN Aluminum nitride rNAl 1.786 1.719 -0.067
Ne2+ Neon dimer cation rNeNe 1.765 1.698 -0.067
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
Se2 Selenium diatomic rSeSe 2.166 2.101 -0.065
H2O3 Hydrogen trioxide rOO 1.428 1.363 -0.065
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
HPO HPO rPO 1.512 1.448 -0.064
Se2 Selenium diatomic rSeSe 2.166 2.102 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
N2F2 (Z)-Difluorodiazene rNF 1.384 1.325 -0.059
ClNO Nitrosyl chloride rNCl 1.975 1.916 -0.059
CO Carbon monoxide rCO 1.128 1.187 0.059
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
BrF3 Bromine trifluoride rFBr 1.721 1.663 -0.058
B3N3H6 borazine rHN 1.050 0.993 -0.057
HNO Nitrosyl hydride rNH 1.090 1.033 -0.057
BrF3 Bromine trifluoride rFBr 1.810 1.753 -0.057
BC boron monocarbide rBC 1.491 1.434 -0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.542 -0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.987 0.056
P2+ phosphorus dimer cation rPP 1.986 1.930 -0.056
C5H12O Butane, 1-methoxy- rCO 1.448 1.392 -0.056
NH2OH hydroxylamine rNO 1.453 1.398 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
SeO2 Selenium dioxide rSeO 1.607 1.552 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
BrF Bromine monofluoride rFBr 1.759 1.705 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C6H5OCH3 Anisole rCO 1.399 1.346 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
SeO Selenium monoxide rSeO 1.639 1.587 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
SO Sulfur monoxide rOS 1.500 1.447 -0.053
SO Sulfur monoxide rOS 1.500 1.447 -0.053
SO2Cl2 Sulfuryl chloride rSO 1.443 1.391 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
CH3CH2NH2 Ethylamine rNH 1.052 1.000 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SO Sulfur monoxide rOS 1.500 1.449 -0.052
SeO Selenium monoxide rSeO 1.639 1.588 -0.052
O2 Oxygen diatomic rOO 1.208 1.156 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.075 -0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.326 -0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
124 molecules.