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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.357 0.927
ONNO NO dimer rNN 2.236 1.512 -0.724
Ne2 Neon dimer rNeNe 3.100 3.644 0.544
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
Al2 Aluminum diatomic rAlAl 2.701 2.274 -0.427
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 3.015 0.314
C4H8O2 1,3-Dioxane rCH 1.095 1.388 0.293
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
Na2+ sodium dimer cation rNaNa 3.540 3.723 0.183
BO2 Boron dioxide rBO 1.265 1.440 0.174
Si2 Silicon diatomic rSiSi 2.246 2.074 -0.172
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
NaLi lithium sodium rLiNa 2.889 3.004 0.115
FNO Nitrosyl fluoride rNF 1.512 1.402 -0.110
AlO Aluminum monoxide rAlO 1.618 1.723 0.105
HNO2 Nitrous acid rNO 1.442 1.345 -0.097
CO Carbon monoxide rCO 1.206 1.111 -0.095
CO Carbon monoxide rCO 1.206 1.111 -0.095
NO3 Nitrogen trioxide rNO 1.238 1.332 0.094
ClF+ clorine monofluoride cation rFCl 1.448 1.538 0.089
BN boron nitride rBN 1.325 1.239 -0.086
H2O2 Hydrogen peroxide rOO 1.475 1.389 -0.086
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
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.327 -0.080
B2 Boron diatomic rBB 1.590 1.515 -0.075
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
F2O Difluorine monoxide rFO 1.412 1.340 -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
SiO+ silicon monoxide cation rOSi 1.519 1.585 0.066
NS Mononitrogen monosulfide rNS 1.497 1.563 0.066
PS phosphorus sulfide rPS 1.900 1.963 0.063
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.358 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.339 -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
NaBr Sodium Bromide rNaBr 2.502 2.560 0.058
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.058
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
HNO Nitrosyl hydride rNH 1.090 1.035 -0.055
LiBr Lithium Bromide rLiBr 2.170 2.225 0.055
PCl5 Phosphorus pentachloride rPCl 2.214 2.160 -0.054
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
ClS2 Sulfur chloride rSS 1.906 1.958 0.052
ZnS Zinc sulfide rSZn 2.046 2.097 0.051
N2F2 (Z)-Difluorodiazene rNF 1.384 1.333 -0.051
73 molecules.