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 B3LYP/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.378 0.948
Na2 Sodium diatomic rNaNa 3.079 2.269 -0.809
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
Mg2 Magnesium diatomic rMgMg 3.891 3.454 -0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
C4H8O2 1,3-Dioxane rCH 1.095 1.445 0.350
Al2 Aluminum diatomic rAlAl 2.701 3.045 0.344
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CaCl calcium monochloride rClCa 2.437 2.619 0.182
CaH Calcium monohydride rHCa 2.003 2.173 0.170
ClF+ clorine monofluoride cation rFCl 1.448 1.601 0.153
He2+ helium dimer cation rHeHe 1.081 1.233 0.152
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
CuCl Copper monochloride rCuCl 2.051 1.913 -0.138
FO2 Dioxygen monofluoride rOO 1.200 1.336 0.136
LiO lithium oxide rLiO 1.688 1.557 -0.131
ZnS Zinc sulfide rSZn 2.046 1.923 -0.123
NaK Sodium Potassium rNaK 3.589 3.474 -0.115
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.519 0.105
CuO Copper Monoxide rCuO 1.724 1.620 -0.104
FO2 Dioxygen monofluoride rFO 1.649 1.547 -0.102
NCl nitrogen monochloride rNCl 1.611 1.712 0.101
NaF sodium fluoride rNaF 1.926 1.825 -0.101
FNO3 Fluorine nitrate rNO 1.507 1.607 0.100
OH- hydroxide anion rOH 0.964 1.064 0.100
NaOH sodium hydroxide rNaO 1.950 1.853 -0.097
ClNO2 Nitryl chloride rNCl 1.840 1.937 0.097
CH3NO3 Methyl nitrate rNO 1.402 1.497 0.095
AlN Aluminum nitride rNAl 1.786 1.693 -0.094
O2 Oxygen diatomic rOO 1.208 1.300 0.093
HO2 Hydroperoxy radical rOO 1.331 1.422 0.092
CuH Copper monohydride rHCu 1.463 1.372 -0.091
NF3 Nitrogen trifluoride rNF 1.365 1.456 0.091
CH3ONO Methyl nitrite rNO 1.398 1.487 0.089
CH3OCl methyl hypochlorite rCO 1.389 1.478 0.089
O3 Ozone rOO 1.278 1.367 0.089
C3H3NO Isoxazole rNO 1.399 1.487 0.088
NO- nitric oxide anion rNO 1.258 1.345 0.087
NO- nitric oxide anion rNO 1.258 1.345 0.087
ClF3 Chlorine trifluoride rFCl 1.597 1.682 0.086
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.488 0.085
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.492 0.085
ClS2 Sulfur chloride rSCl 2.071 2.156 0.085
C4H5NO 3-Methylisoxazole rNO 1.403 1.487 0.084
HNO3 Nitric acid rNO 1.406 1.490 0.084
Cu2 Copper dimer rCuCu 2.220 2.303 0.083
SOCl2 thionyl chloride rSCl 2.076 2.157 0.081
N2F2 (Z)-Difluorodiazene rNF 1.384 1.464 0.080
NF nitrogen fluoride rNF 1.317 1.397 0.080
KCl Potassium Chloride rKCl 2.667 2.746 0.080
O2+ diatomic oxygen cation rOO 1.116 1.196 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
ClO Monochlorine monoxide rClO 1.596 1.675 0.079
Cl2O Dichlorine monoxide rClO 1.696 1.775 0.079
OClO Chlorine dioxide rClO 1.470 1.548 0.078
BrO Bromine monoxide rOBr 1.718 1.796 0.078
NaBr Sodium Bromide rNaBr 2.502 2.424 -0.078
H2+ Hydrogen cation rHH 1.052 1.129 0.077
CH3CHNOH Acetaldoxime rNO 1.408 1.485 0.077
HOCl hypochlorous acid rClO 1.691 1.767 0.076
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.857 0.076
HNO2 Nitrous acid rNO 1.442 1.518 0.076
CCl2 dichloromethylene rCCl 1.711 1.787 0.076
FO Oxygen monofluoride rFO 1.354 1.430 0.076
C2H4O Ethylene oxide rCO 1.425 1.499 0.074
CH2O2 Dioxirane rCO 1.388 1.460 0.072
CH3COCl Acetyl Chloride rCCl 1.798 1.869 0.071
KH Potassium hydride rHK 2.243 2.313 0.071
CCl carbon monochloride rCCl 1.649 1.720 0.071
S2Cl2 Disulfur dichloride rSCl 2.057 2.126 0.069
NF nitrogen fluoride rNF 1.317 1.386 0.069
BrF5 bromine pentafluoride rFBr 1.689 1.758 0.069
ClFO3 Perchloryl fluoride rFCl 1.598 1.667 0.069
CaF Calcuium monofluoride rFCa 1.967 2.035 0.068
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.871 0.068
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.489 0.068
C3H8O2 1,3-Propanediol rCO 1.410 1.477 0.067
CHF2Cl difluorochloromethane rCCl 1.747 1.814 0.067
CaOH Calcium monohydroxide rOCa 1.976 2.043 0.067
C3H6O Propylene oxide rCO 1.436 1.502 0.066
F3NO Nitrogen trifluoride oxide rNF 1.431 1.497 0.066
ClF Chlorine monofluoride rFCl 1.628 1.692 0.064
NH2OH hydroxylamine rNO 1.453 1.516 0.063
CH2FCl fluorochloromethane rCCl 1.762 1.825 0.063
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.852 0.062
BrF3 Bromine trifluoride rFBr 1.721 1.783 0.062
Na2+ sodium dimer cation rNaNa 3.540 3.602 0.062
F2O Difluorine monoxide rFO 1.412 1.474 0.062
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.285 0.062
HN3 hydrogen azide rNH 0.975 1.036 0.061
B2 Boron diatomic rBB 1.590 1.651 0.061
C3H6O Oxetane rCO 1.446 1.507 0.061
C6H5NO2 Nitrobenzene rNO 1.223 1.284 0.061
NF2 Difluoroamino radical rNF 1.370 1.430 0.060
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
CF2 Difluoromethylene rCF 1.297 1.357 0.060
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.501 0.059
HF+ hydrogen fluoride cation rHF 1.014 1.073 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
C3H8O2 Methane, dimethoxy- rCO 1.382 1.441 0.059
CH2O2 Dioxirane rOO 1.516 1.574 0.058
C4H6 1-Methylcyclopropene rCC 1.476 1.534 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.838 0.058
CH3I methyl iodide rCI 2.136 2.193 0.058
ClFO3 Perchloryl fluoride rClO 1.400 1.458 0.058
CH3NO3 Methyl nitrate rNO 1.205 1.262 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
NO2 Nitrogen dioxide rNO 1.193 1.250 0.057
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.489 0.057
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.854 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SeO Selenium monoxide rSeO 1.639 1.696 0.056
SeO Selenium monoxide rSeO 1.639 1.695 0.056
OH+ hydoxyl cation rHO 1.029 1.084 0.055
OH+ hydoxyl cation rHO 1.029 1.084 0.055
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.821 0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.474 0.054
FNO3 Fluorine nitrate rFO 1.409 1.463 0.054
CH3NO2 Methane, nitro- rNO 1.224 1.278 0.054
CF2 Difluoromethylene rCF 1.297 1.351 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
HNO3 Nitric acid rNO 1.211 1.265 0.054
I2 Iodine diatomic rII 2.665 2.719 0.053
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.877 -0.053
PO- phosphorus monoxide anion rOP 1.540 1.593 0.053
N2O3 Dinitrogen trioxide rNO 1.202 1.255 0.053
H2O2 Hydrogen peroxide rOO 1.475 1.528 0.053
HCF Fluoromethylene rCF 1.305 1.358 0.053
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.866 0.053
CF Fluoromethylidyne rCF 1.276 1.328 0.052
CO Carbon monoxide rCO 1.206 1.153 -0.052
CO Carbon monoxide rCO 1.206 1.153 -0.052
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
HF Hydrogen fluoride rHF 0.917 0.969 0.052
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.528 -0.052
DF Hydrofluoric acid-d rDF 0.917 0.969 0.052
C4H10O Methyl propyl ether rCO 1.408 1.459 0.051
HCNO fulminic acid rNO 1.199 1.250 0.051
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.558 0.051
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.349 -0.051
CaOH Calcium monohydroxide rHO 0.930 0.981 0.051
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.404 0.051
C3H8O2 Methane, dimethoxy- rCO 1.382 1.433 0.051
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.472 0.050
CF2Cl2 difluorodichloromethane rCCl 1.744 1.794 0.050
C3H4N2 1H-Pyrazole rNN 1.351 1.401 0.050
HNO Nitrosyl hydride rNO 1.209 1.259 0.050
152 molecules.