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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 MP4/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaF Calcuium monofluoride rFCa 1.967 4.115 2.148
NO3 Nitrogen trioxide rNO 1.238 1.514 0.276
SF4 Sulfur tetrafluoride rSF 1.545 1.764 0.219
SO2 Sulfur dioxide rSO 1.432 1.629 0.197
NaBr Sodium Bromide rNaBr 2.502 2.318 -0.184
CSe Carbon monoselenide rCSe 1.676 1.835 0.159
CaCl calcium monochloride rClCa 2.437 2.590 0.154
Cl2 Chlorine diatomic rClCl 1.988 2.123 0.135
SF4 Sulfur tetrafluoride rSF 1.646 1.764 0.118
LiBr Lithium Bromide rLiBr 2.170 2.053 -0.117
CaOH Calcium monohydroxide rOCa 1.976 2.086 0.110
CO Carbon monoxide rCO 1.128 1.234 0.105
CO2 Carbon dioxide rCO 1.162 1.266 0.104
N2 Nitrogen diatomic rNN 1.098 1.190 0.093
N2H2 trans-diazine rNN 1.252 1.343 0.091
CH2NN diazomethane rNN 1.139 1.225 0.086
CaOH Calcium monohydroxide rHO 0.930 1.013 0.083
FCN Cyanogen fluoride rCF 1.262 1.341 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
OH Hydroxyl radical rOH 0.970 1.048 0.078
O2 Oxygen diatomic rOO 1.208 1.285 0.078
HOBr Hypobromous acid rOH 0.961 1.039 0.078
HOBr Hypobromous acid rOH 0.961 1.039 0.078
HF Hydrogen fluoride rHF 0.917 0.991 0.074
HOBr Hypobromous acid rBrO 1.834 1.906 0.072
HOBr Hypobromous acid rBrO 1.834 1.906 0.072
H2O Water rOH 0.958 1.026 0.068
N2H2 trans-diazine rNH 1.028 1.097 0.068
C2H5F fluoroethane rCC 1.505 1.573 0.068
CH2CHCHO Acrolein rCC 1.470 1.536 0.066
NH2CN cyanamide rNH 1.001 1.067 0.066
HCl Hydrogen chloride rHCl 1.275 1.340 0.065
HCCF Fluoroacetylene rCF 1.279 1.342 0.063
S8 Octasulfur rSS 2.059 2.121 0.062
H2CO Formaldehyde rCO 1.205 1.267 0.062
SeO Selenium monoxide rSeO 1.639 1.701 0.061
FCN Cyanogen fluoride rCN 1.159 1.218 0.059
CH2CHCH3 Propene rCC 1.488 1.543 0.055
NH3 Ammonia rNH 1.012 1.068 0.055
LiH Lithium Hydride rLiH 1.595 1.542 -0.053
CH2CHCHO Acrolein rCO 1.219 1.271 0.052
SeS Selenium monosulfide rSSe 2.037 2.087 0.050
C4 Carbon tetramer rCC 1.304 1.354 0.050
44 molecules.