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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 MP2FC/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaF Calcuium monofluoride rFCa 1.967 4.070 2.103
NaK Sodium Potassium rNaK 3.589 2.847 -0.742
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 1.558 0.445
NaLi lithium sodium rLiNa 2.889 2.486 -0.403
C4H8O2 1,3-Dioxane rCH 1.095 1.462 0.367
SO+ sulfur monoxide cation rOS 1.424 1.700 0.276
B2 Boron diatomic rBB 1.590 1.326 -0.264
NO3 Nitrogen trioxide rNO 1.238 1.495 0.258
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 1.668 0.228
NO+ nitric oxide cation rNO 1.066 1.284 0.218
SO2F2 Sulfuryl fluoride rFS 1.530 1.745 0.215
AlN Aluminum nitride rNAl 1.786 1.578 -0.209
S2+ sulfur dimer cation rSS 1.825 2.019 0.194
SO Sulfur monoxide rSO 1.481 1.667 0.186
NaBr Sodium Bromide rNaBr 2.502 2.319 -0.183
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
SF4 Sulfur tetrafluoride rSF 1.545 1.720 0.175
Al2 Aluminum diatomic rAlAl 2.701 2.537 -0.164
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 1.764 0.153
SeO Selenium monoxide rSeO 1.639 1.791 0.152
CaCl calcium monochloride rClCa 2.437 2.586 0.150
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 1.525 -0.127
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.123
PO Phosphorus monoxide rPO 1.476 1.593 0.117
GeH germylidene rHGe 1.588 1.475 -0.113
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
HN3 hydrogen azide rNH 0.975 1.083 0.108
B2 Boron diatomic rBB 1.590 1.483 -0.107
C2 Carbon diatomic rCC 1.243 1.350 0.107
N2H2 trans-diazine rNN 1.252 1.358 0.106
C2F6 hexafluoroethane rCC 1.560 1.665 0.105
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
S2 Sulfur diatomic rSS 1.889 1.994 0.105
BrO Bromine monoxide rOBr 1.718 1.817 0.099
P2+ phosphorus dimer cation rPP 1.986 2.079 0.094
N2O3 Dinitrogen trioxide rNO 1.217 1.310 0.093
HCl+ hydrogen chloride cation rHCl 1.315 1.408 0.093
SCl2 Sulfur dichloride rSCl 2.014 2.107 0.093
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH3OCl methyl hypochlorite rCO 1.389 1.481 0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
CH2FCl fluorochloromethane rCCl 1.762 1.852 0.090
GeH3CH3 methyl germane rHGe 1.529 1.442 -0.087
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 1.525 0.082
PO- phosphorus monoxide anion rOP 1.540 1.621 0.081
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
C3H8O2 Methane, dimethoxy- rCO 1.382 1.460 0.078
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
C3H8O2 Methane, dimethoxy- rCO 1.382 1.458 0.076
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.571 0.076
CaOH Calcium monohydroxide rOCa 1.976 2.052 0.076
CH2O2 Dioxirane rCO 1.388 1.462 0.075
SF4 Sulfur tetrafluoride rSF 1.646 1.720 0.074
HCCCN Cyanoacetylene rCN 1.161 1.234 0.073
N3 azide radical rNN 1.181 1.254 0.073
CH3CH2O Ethoxy radical rCO 1.388 1.460 0.072
C6H5CN phenyl cyanide rCN 1.158 1.229 0.071
FCN Cyanogen fluoride rCF 1.262 1.333 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
C2F6 hexafluoroethane rCF 1.320 1.389 0.069
CaOH Calcium monohydroxide rHO 0.930 0.999 0.069
Si2 Silicon diatomic rSiSi 2.246 2.178 -0.068
C3H2N2 Malononitrile rCN 1.160 1.228 0.068
LiH Lithium Hydride rLiH 1.595 1.527 -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 1.402 0.066
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
OH Hydroxyl radical rOH 0.970 1.033 0.063
CH3COCH2CH3 2-Butanone rCC 1.512 1.575 0.063
NH Imidogen rNH 1.036 1.099 0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
C4H2O3 Maleic Anhydride rCO 1.192 1.254 0.062
CF3Br Bromotrifluoromethane rCBr 1.923 1.985 0.062
C2H5F fluoroethane rCC 1.505 1.567 0.062
N2H2 trans-diazine rNH 1.028 1.090 0.062
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.381 0.062
CH3COCH2CH3 2-Butanone rCC 1.507 1.569 0.062
HCS+ Thioformyl cation rCS 1.478 1.540 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
CaH Calcium monohydride rHCa 2.003 2.062 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 1.445 0.059
DF Hydrofluoric acid-d rDF 0.917 0.975 0.058
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.407 0.058
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 1.017 0.057
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
C3H2N2 Malononitrile rCC 1.459 1.516 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
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.829 0.053
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
C3H8O2 1,3-Propanediol rCC 1.514 1.566 0.052
C6F6 hexafluorobenzene rCF 1.325 1.376 0.051
CH3NC methyl isocyanide rCN 1.426 1.477 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.210 1.261 0.051
136 molecules.