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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 MP2FU/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaF Calcuium monofluoride rFCa 1.967 4.066 2.099
NaK Sodium Potassium rNaK 3.589 2.831 -0.758
C4H6O2 2,3-Butanedione rCH 1.114 1.590 0.476
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.560 0.447
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.557 0.444
NaLi lithium sodium rLiNa 2.889 2.462 -0.427
C4H8O2 1,3-Dioxane rCH 1.095 1.462 0.367
SO+ sulfur monoxide cation rOS 1.424 1.699 0.275
B2 Boron diatomic rBB 1.590 1.326 -0.264
SOCl2 thionyl chloride rSCl 2.076 2.319 0.243
N2O3 Dinitrogen trioxide rNN 1.864 2.106 0.242
NS+ nitrogen sulfide cation rNS 1.440 1.667 0.227
NO+ nitric oxide cation rNO 1.066 1.284 0.218
SO2F2 Sulfuryl fluoride rFS 1.530 1.744 0.214
AlN Aluminum nitride rNAl 1.786 1.578 -0.208
S2+ sulfur dimer cation rSS 1.825 2.018 0.193
SO Sulfur monoxide rSO 1.481 1.667 0.186
NaBr Sodium Bromide rNaBr 2.502 2.316 -0.186
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
Al2 Aluminum diatomic rAlAl 2.701 2.535 -0.166
LiCl- lithium chloride anion rLiCl 2.180 2.025 -0.155
N2O3 Dinitrogen trioxide rNO 1.142 1.295 0.153
NCl nitrogen monochloride rNCl 1.611 1.763 0.153
SeO Selenium monoxide rSeO 1.639 1.791 0.152
CaCl calcium monochloride rClCa 2.437 2.588 0.151
SeO2 Selenium dioxide rSeO 1.607 1.742 0.135
CHF2Cl difluorochloromethane rCCl 1.747 1.878 0.131
OH- hydroxide anion rOH 0.964 1.093 0.129
MgH+ magnesium monohydride cation rHMg 1.652 1.526 -0.126
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
GeH germylidene rHGe 1.588 1.473 -0.115
N2O3 Dinitrogen trioxide rNO 1.202 1.315 0.113
CH2NN diazomethane rCN 1.300 1.412 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
B2 Boron diatomic rBB 1.590 1.482 -0.108
HN3 hydrogen azide rNH 0.975 1.082 0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
N2H2 trans-diazine rNN 1.252 1.357 0.106
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
S2 Sulfur diatomic rSS 1.889 1.994 0.104
BrO Bromine monoxide rOBr 1.718 1.817 0.099
N2O3 Dinitrogen trioxide rNO 1.217 1.310 0.093
P2+ phosphorus dimer cation rPP 1.986 2.079 0.093
HCl+ hydrogen chloride cation rHCl 1.315 1.407 0.093
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
CH3OCl methyl hypochlorite rCO 1.389 1.481 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
NO3 Nitrogen trioxide rNO 1.238 1.328 0.090
CH2FCl fluorochloromethane rCCl 1.762 1.852 0.090
GeH3CH3 methyl germane rHGe 1.529 1.441 -0.088
Se2 Selenium diatomic rSeSe 2.166 2.252 0.086
C4H8O2 Ethyl acetate rCO 1.345 1.431 0.086
HN3 hydrogen azide rNN 1.133 1.218 0.085
NH+ imidogen cation rHN 1.070 1.154 0.084
CH2Cl chloromethyl radical rCCl 1.691 1.773 0.082
SOCl2 thionyl chloride rSO 1.443 1.524 0.081
PO- phosphorus monoxide anion rOP 1.540 1.621 0.081
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
FCN Cyanogen fluoride rCN 1.159 1.236 0.077
PCl phosphorus chloride rPCl 2.018 2.095 0.077
HCNO fulminic acid rCN 1.168 1.244 0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
CH2O2 Dioxirane rCO 1.388 1.462 0.074
SF4 Sulfur tetrafluoride rSF 1.646 1.719 0.073
HCCCN Cyanoacetylene rCN 1.161 1.234 0.073
N3 azide radical rNN 1.181 1.254 0.073
CaOH Calcium monohydroxide rOCa 1.976 2.048 0.072
CH3CH2O Ethoxy radical rCO 1.388 1.460 0.072
FCN Cyanogen fluoride rCF 1.262 1.333 0.071
C6H5CN phenyl cyanide rCN 1.158 1.229 0.071
HFCO formyl fluoride rCO 1.181 1.252 0.071
C3H7NO dimethylformamide rCN 1.391 1.461 0.070
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.798 0.070
CH2NN diazomethane rNN 1.139 1.208 0.069
CaOH Calcium monohydroxide rHO 0.930 0.998 0.068
C3H2N2 Malononitrile rCN 1.160 1.228 0.068
HOBr Hypobromous acid rOH 0.961 1.028 0.067
AlH+ aluminum monohydride cation rHAl 1.602 1.536 -0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
C2H2O4 Oxalic Acid rCO 1.336 1.401 0.065
OCSe Carbonyl selenide rCO 1.159 1.224 0.065
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.021 0.065
NH Imidogen rHN 1.034 1.099 0.065
OH+ hydoxyl cation rHO 1.029 1.093 0.065
OH+ hydoxyl cation rHO 1.029 1.093 0.064
ArH+ Argon hydride cation rHAr 1.292 1.356 0.064
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.798 0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
NH Imidogen rNH 1.036 1.099 0.063
C4H2O3 Maleic Anhydride rCO 1.192 1.254 0.062
CF3Br Bromotrifluoromethane rCBr 1.923 1.985 0.062
CaH Calcium monohydride rHCa 2.003 2.064 0.062
N2H2 trans-diazine rNH 1.028 1.090 0.062
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.381 0.062
C2H5F fluoroethane rCC 1.505 1.567 0.062
HCS+ Thioformyl cation rCS 1.478 1.539 0.061
CH2CHCHO Acrolein rCC 1.470 1.531 0.061
HCNO fulminic acid rNO 1.199 1.259 0.060
C6H5NO2 Nitrobenzene rCN 1.486 1.545 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CH2 Methylene rCH 1.085 1.144 0.059
CF2 Difluoromethylene rCF 1.297 1.356 0.059
CF3Br Bromotrifluoromethane rCF 1.327 1.385 0.059
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
DF Hydrofluoric acid-d rDF 0.917 0.975 0.058
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.406 0.057
NH2CN cyanamide rNH 1.001 1.058 0.057
HCNO fulminic acid rHC 1.027 1.084 0.057
C3H8O2 1,3-Propanediol rCO 1.410 1.467 0.057
CH2CHOH ethenol rOH 0.960 1.016 0.056
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C3H2N2 Malononitrile rCC 1.459 1.515 0.056
C4H8O2 Ethyl acetate rCO 1.203 1.259 0.056
HOCO+ Hydrocarboxyl cation rHO 0.977 1.032 0.055
HCCF Fluoroacetylene rCF 1.279 1.334 0.055
CH3NC methyl isocyanide rCN 1.166 1.221 0.055
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.262 0.054
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.460 0.054
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
C3H8O2 1,3-Propanediol rCC 1.514 1.565 0.051
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
CH3NC methyl isocyanide rCN 1.426 1.477 0.051
125 molecules.