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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 CCD/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaF Calcuium monofluoride rFCa 1.967 4.079 2.112
Na2 Sodium diatomic rNaNa 3.079 2.379 -0.700
NaLi lithium sodium rLiNa 2.889 2.454 -0.435
SF4 Sulfur tetrafluoride rSF 1.545 1.756 0.211
SOCl2 thionyl chloride rSCl 2.076 2.281 0.205
NaBr Sodium Bromide rNaBr 2.502 2.318 -0.184
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
CaCl calcium monochloride rClCa 2.437 2.591 0.154
N2O3 Dinitrogen trioxide rNN 1.864 1.719 -0.145
Cl2 Chlorine diatomic rClCl 1.988 2.129 0.141
N2O3 Dinitrogen trioxide rNO 1.142 1.270 0.128
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
LiBr Lithium Bromide rLiBr 2.170 2.045 -0.125
HN3 hydrogen azide rNH 0.975 1.091 0.116
SF4 Sulfur tetrafluoride rSF 1.646 1.756 0.110
C4H8O2 Ethyl acetate rCO 1.345 1.446 0.101
SOCl2 thionyl chloride rSO 1.443 1.541 0.098
N2O3 Dinitrogen trioxide rNO 1.202 1.298 0.096
N2H2 trans-diazine rNN 1.252 1.345 0.094
N2 Nitrogen diatomic rNN 1.098 1.189 0.091
FCN Cyanogen fluoride rCF 1.262 1.351 0.089
CaH Calcium monohydride rHCa 2.003 2.091 0.088
CH2O2 Dioxirane rCO 1.388 1.473 0.085
OH Hydroxyl radical rOH 0.970 1.052 0.082
N2O3 Dinitrogen trioxide rNO 1.217 1.296 0.079
HOBr Hypobromous acid rOH 0.961 1.040 0.079
HOBr Hypobromous acid rOH 0.961 1.040 0.079
CaOH Calcium monohydroxide rHO 0.930 1.007 0.077
HF Hydrogen fluoride rHF 0.917 0.994 0.077
HCNO fulminic acid rNO 1.199 1.275 0.076
O2 Oxygen diatomic rOO 1.208 1.284 0.076
HOBr Hypobromous acid rBrO 1.834 1.909 0.075
HOBr Hypobromous acid rBrO 1.834 1.909 0.075
HFCO formyl fluoride rCO 1.181 1.254 0.073
HCCF Fluoroacetylene rCF 1.279 1.351 0.072
HN3 hydrogen azide rNN 1.133 1.204 0.071
N2H2 trans-diazine rNH 1.028 1.099 0.070
H2O Water rOH 0.958 1.028 0.070
CH2NN diazomethane rNN 1.139 1.208 0.069
CaOH Calcium monohydroxide rOCa 1.976 2.045 0.069
C2H5F fluoroethane rCC 1.505 1.573 0.068
C3H8O2 1,3-Propanediol rCO 1.410 1.478 0.068
CH2CHOH ethenol rOH 0.960 1.028 0.068
NH2CN cyanamide rNH 1.001 1.068 0.067
HCl Hydrogen chloride rHCl 1.275 1.341 0.067
C2HF3 Trifluoroethylene rCF 1.316 1.382 0.066
Li2O dilithium oxide rLiO 1.606 1.542 -0.064
CH2CHCHO Acrolein rCC 1.470 1.533 0.063
H2CO Formaldehyde rCO 1.205 1.268 0.063
HCNO fulminic acid rHC 1.027 1.090 0.063
S8 Octasulfur rSS 2.059 2.121 0.062
C3H2N2 Malononitrile rCC 1.459 1.521 0.061
C3H8O2 1,3-Propanediol rCC 1.514 1.572 0.058
NH3 Ammonia rNH 1.012 1.070 0.058
CH2CHCH3 Propene rCC 1.488 1.545 0.057
HCCCN Cyanoacetylene rCC 1.376 1.433 0.057
CH2CHOH ethenol rCO 1.372 1.428 0.056
CO2 Carbon dioxide rCO 1.162 1.217 0.055
C4H8O2 Ethyl acetate rCO 1.203 1.258 0.055
C6H6 Fulvene rCC 1.470 1.524 0.054
Se2 Selenium diatomic rSeSe 2.166 2.219 0.053
FCN Cyanogen fluoride rCN 1.159 1.211 0.052
CH2CHCHO Acrolein rCO 1.219 1.271 0.052
CH3NC methyl isocyanide rCN 1.426 1.477 0.051
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.386 0.051
HCCCN Cyanoacetylene rCN 1.161 1.211 0.050
66 molecules.