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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*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
FO2 Dioxygen monofluoride rFO 1.649 2.975 1.326
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.348 0.918
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
ONNO NO dimer rNN 2.236 1.508 -0.728
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Ne2 Neon dimer rNeNe 3.100 2.686 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
B2 Boron diatomic rBB 1.590 1.341 -0.249
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
CaCl calcium monochloride rClCa 2.437 2.583 0.146
Na2+ sodium dimer cation rNaNa 3.540 3.680 0.140
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
B2 Boron diatomic rBB 1.590 1.459 -0.131
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
P2+ phosphorus dimer cation rPP 1.986 1.859 -0.127
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
CaH Calcium monohydride rHCa 2.003 2.124 0.121
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
KCl Potassium Chloride rKCl 2.667 2.771 0.104
NaK Sodium Potassium rNaK 3.589 3.688 0.099
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
CaOH Calcium monohydroxide rOCa 1.976 2.070 0.094
CO Carbon monoxide rCO 1.206 1.114 -0.092
CO Carbon monoxide rCO 1.206 1.114 -0.092
BN boron nitride rBN 1.325 1.239 -0.086
LiO lithium oxide rLiO 1.688 1.605 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
ClF+ clorine monofluoride cation rFCl 1.448 1.530 0.081
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
KH Potassium hydride rHK 2.243 2.322 0.080
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.397 -0.078
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
O3 Ozone rOO 1.278 1.204 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
KBr Potassium Bromide rKBr 2.821 2.894 0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
HNO3 Nitric acid rNO 1.406 1.334 -0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.071
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
PCl5 Phosphorus pentachloride rPCl 2.214 2.146 -0.068
Cu2 Copper dimer rCuCu 2.220 2.152 -0.068
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
CaF Calcuium monofluoride rFCa 1.967 2.032 0.065
HCF Fluoromethylene rCH 1.138 1.074 -0.064
F2O Difluorine monoxide rFO 1.412 1.349 -0.063
ClOOCl Dichlorine dioxide rOO 1.426 1.364 -0.062
BrO Bromine monoxide rOBr 1.718 1.778 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
C6H6 Fulvene rCH 1.130 1.076 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
As2 Arsenic diatomic rAsAs 2.103 2.049 -0.054
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
HPO HPO rPO 1.512 1.461 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.076 -0.050
92 molecules.