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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 CID/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.373 0.943
Al2 Aluminum diatomic rAlAl 2.701 3.280 0.579
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.550 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
C4H8O2 1,3-Dioxane rCH 1.095 1.437 0.342
Cl2+ chlorine diatomic cation rClCl 1.892 2.195 0.303
SOCl2 thionyl chloride rSCl 2.076 2.373 0.297
I2 Iodine diatomic rII 2.665 2.938 0.272
CaCl calcium monochloride rClCa 2.437 2.699 0.262
SCl2 Sulfur dichloride rSCl 2.014 2.273 0.259
NO3 Nitrogen trioxide rNO 1.238 1.482 0.244
BrCl Bromine monochloride rClBr 2.136 2.379 0.243
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.277 0.239
S2 Sulfur diatomic rSS 1.889 2.118 0.229
CaF Calcuium monofluoride rFCa 1.967 2.195 0.228
PCl phosphorus chloride rPCl 2.018 2.245 0.227
Br2 Bromine diatomic rBrBr 2.281 2.504 0.223
S8 Octasulfur rSS 2.059 2.272 0.213
KCl Potassium Chloride rKCl 2.667 2.877 0.211
CaH Calcium monohydride rHCa 2.003 2.208 0.206
KBr Potassium Bromide rKBr 2.821 3.017 0.196
NCl nitrogen monochloride rNCl 1.611 1.805 0.194
NCl nitrogen monochloride rNCl 1.611 1.804 0.193
Se2 Selenium diatomic rSeSe 2.166 2.359 0.193
S2+ sulfur dimer cation rSS 1.825 2.007 0.182
CCl2 dichloromethylene rCCl 1.711 1.885 0.174
Na2+ sodium dimer cation rNaNa 3.540 3.712 0.172
SeS Selenium monosulfide rSSe 2.037 2.202 0.165
KH Potassium hydride rHK 2.243 2.405 0.163
ClF+ clorine monofluoride cation rFCl 1.448 1.609 0.161
AlCl Aluminum monochloride rAlCl 2.130 2.291 0.161
CHF2Cl difluorochloromethane rCCl 1.747 1.894 0.147
SO Sulfur monoxide rSO 1.481 1.628 0.147
CH2FCl fluorochloromethane rCCl 1.762 1.906 0.144
CH2Cl chloromethyl radical rCCl 1.691 1.832 0.141
P2+ phosphorus dimer cation rPP 1.986 2.121 0.135
CH2Cl chloromethyl radical rCCl 1.691 1.825 0.134
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
Si2 Silicon diatomic rSiSi 2.246 2.125 -0.121
N2O3 Dinitrogen trioxide rNN 1.864 1.744 -0.120
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
SO+ sulfur monoxide cation rOS 1.424 1.541 0.117
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.843 0.115
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
PO- phosphorus monoxide anion rOP 1.540 1.653 0.113
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.847 0.112
C6H5Cl chlorobenzene rCCl 1.725 1.831 0.106
NaK Sodium Potassium rNaK 3.589 3.694 0.105
GeCl2 Germanium dichloride rClGe 2.186 2.291 0.105
SO2F2 Sulfuryl fluoride rFS 1.530 1.633 0.103
NaLi lithium sodium rLiNa 2.889 2.991 0.102
SOCl2 thionyl chloride rSO 1.443 1.544 0.101
CaOH Calcium monohydroxide rOCa 1.976 2.077 0.101
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.865 0.100
BrO Bromine monoxide rOBr 1.718 1.816 0.098
SiO+ silicon monoxide cation rOSi 1.519 1.616 0.097
SF4 Sulfur tetrafluoride rSF 1.545 1.642 0.097
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.913 0.097
PO2 Phosphorus dioxide rPO 1.467 1.562 0.096
SF2 sulfur difluoride rSF 1.587 1.683 0.095
OH- hydroxide anion rOH 0.964 1.058 0.094
PF+ phosphorus monofluoride cation rFP 1.500 1.593 0.093
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.901 0.091
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
AlN Aluminum nitride rNAl 1.786 1.876 0.089
He2+ helium dimer cation rHeHe 1.081 1.169 0.088
KF Potassium Fluoride rKF 2.171 2.259 0.088
HO2 Hydroperoxy radical rOO 1.331 1.416 0.086
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.895 0.084
C2 Carbon diatomic rCC 1.243 1.325 0.083
O2+ diatomic oxygen cation rOO 1.116 1.196 0.080
NaBr Sodium Bromide rNaBr 2.502 2.581 0.079
SeO Selenium monoxide rSeO 1.639 1.718 0.079
ZnS Zinc sulfide rSZn 2.046 2.125 0.078
As2 Arsenic diatomic rAsAs 2.103 2.180 0.078
CH3Br methyl bromide rCBr 1.934 2.009 0.075
AlH+ aluminum monohydride cation rHAl 1.602 1.677 0.075
NO- nitric oxide anion rNO 1.258 1.333 0.075
CuCl Copper monochloride rCuCl 2.051 2.125 0.074
LiBr Lithium Bromide rLiBr 2.170 2.244 0.073
HOBr Hypobromous acid rBrO 1.834 1.906 0.072
NO- nitric oxide anion rNO 1.258 1.330 0.072
BrF Bromine monofluoride rFBr 1.759 1.830 0.071
MgH+ magnesium monohydride cation rHMg 1.652 1.723 0.071
CH3CH2O Ethoxy radical rCO 1.388 1.458 0.070
CH3I methyl iodide rCI 2.136 2.206 0.070
CH2O2 Dioxirane rCO 1.388 1.457 0.069
CH2Br2 dibromomethane rCBr 1.925 1.993 0.068
HCNO fulminic acid rNO 1.199 1.267 0.068
PF phosphorus monofluoride rPF 1.593 1.660 0.067
NS+ nitrogen sulfide cation rNS 1.440 1.506 0.066
NF nitrogen fluoride rNF 1.317 1.383 0.066
CHBr3 bromoform rCBr 1.924 1.989 0.065
C2H3Br vinyl bromide rCBr 1.884 1.947 0.063
HI Hydrogen iodide rHI 1.609 1.670 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.928 0.060
C2H5Br Ethyl bromide rCBr 1.950 2.009 0.059
BrF3 Bromine trifluoride rFBr 1.721 1.780 0.059
C3H8O2 1,3-Propanediol rCO 1.410 1.468 0.058
HN3 hydrogen azide rNH 0.975 1.032 0.057
CF2 Difluoromethylene rCF 1.297 1.354 0.057
HCF Fluoromethylene rCF 1.305 1.362 0.057
NH2OH hydroxylamine rNO 1.453 1.510 0.057
CBr4 Carbon tetrabromide rCBr 1.942 1.998 0.056
CF3Br Bromotrifluoromethane rCBr 1.923 1.979 0.056
AlN Aluminum nitride rNAl 1.786 1.731 -0.055
BH3NH3 borane ammonia rBN 1.645 1.699 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
CH2O2 Dioxirane rOO 1.516 1.568 0.052
CH3ONO Methyl nitrite rNO 1.398 1.450 0.052
CS carbon monosulfide rCS 1.535 1.587 0.052
SF4 Sulfur tetrafluoride rSF 1.646 1.697 0.051
Si(CH3)4 tetramethylsilane rSiC 1.875 1.926 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
116 molecules.