return to home page

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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.350 0.920
ONNO NO dimer rNN 2.236 1.515 -0.721
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
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
Al2 Aluminum diatomic rAlAl 2.701 3.010 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
N2O3 Dinitrogen trioxide rNN 1.864 1.596 -0.268
B2 Boron diatomic rBB 1.590 1.337 -0.253
Si2 Silicon diatomic rSiSi 2.246 2.059 -0.187
Na2+ sodium dimer cation rNaNa 3.540 3.709 0.169
Al2 Aluminum diatomic rAlAl 2.701 2.548 -0.153
FNO Nitrosyl fluoride rNF 1.512 1.385 -0.127
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
NaLi lithium sodium rLiNa 2.889 2.999 0.110
CO Carbon monoxide rCO 1.206 1.104 -0.101
CO Carbon monoxide rCO 1.206 1.104 -0.101
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
F3NO Nitrogen trifluoride oxide rNF 1.431 1.342 -0.089
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
B2 Boron diatomic rBB 1.590 1.503 -0.087
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
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.326 -0.081
ClNO2 Nitryl chloride rNCl 1.840 1.759 -0.081
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
HOF Hypofluorous acid rFO 1.442 1.364 -0.078
F2O Difluorine monoxide rFO 1.412 1.335 -0.077
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
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
FNO3 Fluorine nitrate rFO 1.409 1.336 -0.073
PCl5 Phosphorus pentachloride rPCl 2.214 2.143 -0.071
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.329 -0.071
C2Cl2 dichloroacetylene rCC 1.246 1.176 -0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.352 -0.069
ClOOCl Dichlorine dioxide rOO 1.426 1.357 -0.069
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
HCF Fluoromethylene rCH 1.138 1.074 -0.064
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
HPO HPO rPO 1.512 1.453 -0.059
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
B3N3H6 borazine rHN 1.050 0.992 -0.058
N2F2 (Z)-Difluorodiazene rNF 1.384 1.326 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
C6H6 Fulvene rCH 1.130 1.074 -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
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
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.073 -0.053
ClFO3 Perchloryl fluoride rFCl 1.598 1.545 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -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
ClF+ clorine monofluoride cation rFCl 1.448 1.499 0.051
72 molecules.