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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 QCISD/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
NaLi lithium sodium rLiNa 2.889 2.463 -0.426
CaF Calcuium monofluoride rFCa 1.967 2.325 0.358
SF4 Sulfur tetrafluoride rSF 1.545 1.759 0.214
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
NaBr Sodium Bromide rNaBr 2.502 2.318 -0.184
CaCl calcium monochloride rClCa 2.437 2.594 0.157
Cl2 Chlorine diatomic rClCl 1.988 2.130 0.142
SeO Selenium monoxide rSeO 1.639 1.775 0.136
N2O3 Dinitrogen trioxide rNO 1.142 1.273 0.131
N2O3 Dinitrogen trioxide rNN 1.864 1.739 -0.125
LiBr Lithium Bromide rLiBr 2.170 2.051 -0.120
HN3 hydrogen azide rNH 0.975 1.088 0.113
SF4 Sulfur tetrafluoride rSF 1.646 1.759 0.113
CaH Calcium monohydride rHCa 2.003 2.112 0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.110
N2O3 Dinitrogen trioxide rNO 1.202 1.310 0.108
C4H8O2 Ethyl acetate rCO 1.345 1.448 0.103
NO Nitric oxide rNO 1.154 1.257 0.103
CaOH Calcium monohydroxide rOCa 1.976 2.078 0.102
CH2NN diazomethane rNN 1.139 1.236 0.097
N2H2 trans-diazine rNN 1.252 1.346 0.094
HN3 hydrogen azide rNN 1.133 1.227 0.094
N2 Nitrogen diatomic rNN 1.098 1.189 0.092
FCN Cyanogen fluoride rCF 1.262 1.351 0.089
N2O3 Dinitrogen trioxide rNO 1.217 1.304 0.087
CH2O2 Dioxirane rCO 1.388 1.473 0.085
HCNO fulminic acid rNO 1.199 1.284 0.085
CaOH Calcium monohydroxide rHO 0.930 1.014 0.084
OH Hydroxyl radical rOH 0.970 1.051 0.082
HOBr Hypobromous acid rOH 0.961 1.041 0.080
HOBr Hypobromous acid rOH 0.961 1.041 0.080
HF Hydrogen fluoride rHF 0.917 0.995 0.078
HOBr Hypobromous acid rBrO 1.834 1.911 0.077
HOBr Hypobromous acid rBrO 1.834 1.911 0.077
O2 Oxygen diatomic rOO 1.208 1.284 0.077
HCNO fulminic acid rHC 1.027 1.104 0.077
HFCO formyl fluoride rCO 1.181 1.256 0.075
HCNO fulminic acid rCN 1.168 1.242 0.074
HCCF Fluoroacetylene rCF 1.279 1.350 0.071
N2H2 trans-diazine rNH 1.028 1.100 0.071
H2O Water rOH 0.958 1.028 0.071
C2H5F fluoroethane rCC 1.505 1.574 0.069
CH2CHOH ethenol rOH 0.960 1.029 0.069
C3H8O2 1,3-Propanediol rCO 1.410 1.479 0.069
HCl Hydrogen chloride rHCl 1.275 1.342 0.068
NH2CN cyanamide rNH 1.001 1.069 0.068
C2HF3 Trifluoroethylene rCF 1.316 1.383 0.067
CH2CHCHO Acrolein rCC 1.470 1.536 0.066
CO2 Carbon dioxide rCO 1.162 1.226 0.064
S8 Octasulfur rSS 2.059 2.123 0.064
H2CO Formaldehyde rCO 1.205 1.269 0.064
C3H2N2 Malononitrile rCC 1.459 1.522 0.063
CO Carbon monoxide rCO 1.128 1.190 0.062
C3H8O2 1,3-Propanediol rCC 1.514 1.572 0.058
NH3 Ammonia rNH 1.012 1.070 0.058
HCCCN Cyanoacetylene rCC 1.376 1.434 0.058
CH2CHCH3 Propene rCC 1.488 1.545 0.057
C4H8O2 Ethyl acetate rCO 1.203 1.260 0.057
SeS Selenium monosulfide rSSe 2.037 2.093 0.056
CH2CHOH ethenol rCO 1.372 1.428 0.056
FCN Cyanogen fluoride rCN 1.159 1.213 0.054
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
OCSe Carbonyl selenide rCO 1.159 1.212 0.054
CH3NC methyl isocyanide rCN 1.426 1.479 0.053
CH2CHCHO Acrolein rCO 1.219 1.272 0.053
C6H6 Fulvene rCC 1.470 1.522 0.052
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.386 0.051
HCCCN Cyanoacetylene rCN 1.161 1.211 0.051
69 molecules.