return to home page

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 BLYP/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.274 4.846
C5H8 1,4-Pentadiene rCH 1.110 5.626 4.516
C5H8 1,4-Pentadiene rCC 1.511 4.786 3.275
C5H8 1,4-Pentadiene rCC 1.339 3.583 2.244
C12H8 biphenylene rCC 1.370 2.906 1.536
C12H8 biphenylene rCC 1.372 2.465 1.093
Ne2 Neon dimer rNeNe 3.100 2.434 -0.666
C4H6O2 2,3-Butanedione rCH 1.114 1.565 0.451
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.531 0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
Al2 Aluminum diatomic rAlAl 2.701 3.104 0.403
C4H8O2 1,3-Dioxane rCH 1.095 1.421 0.326
Be2 Beryllium diatomic rBeBe 2.460 2.151 -0.309
B2 Boron diatomic rBB 1.590 1.378 -0.212
Cu2 Copper dimer rCuCu 2.220 2.010 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.519 -0.182
Si2 Silicon diatomic rSiSi 2.246 2.081 -0.165
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
ClNO2 Nitryl chloride rNCl 1.840 1.980 0.140
Ne2+ Neon dimer cation rNeNe 1.765 1.895 0.130
Mg2 Magnesium diatomic rMgMg 3.891 3.769 -0.122
Mg2 Magnesium diatomic rMgMg 3.891 3.769 -0.122
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.144 0.114
N2O4 Dinitrogen tetroxide rNN 1.782 1.895 0.113
N2O3 Dinitrogen trioxide rNN 1.864 1.976 0.112
ClFO3 Perchloryl fluoride rFCl 1.598 1.704 0.106
AlN Aluminum nitride rNAl 1.786 1.680 -0.106
He2+ helium dimer cation rHeHe 1.081 1.185 0.104
CaH Calcium monohydride rHCa 2.003 2.103 0.101
CaH Calcium monohydride rHCa 2.003 2.103 0.101
HClO4 perchloric acid rOCl 1.641 1.740 0.099
CO Carbon monoxide rCO 1.128 1.225 0.097
CaCl calcium monochloride rClCa 2.437 2.533 0.096
ClS2 Sulfur chloride rSCl 2.071 2.167 0.096
CuO Copper Monoxide rCuO 1.724 1.630 -0.095
SOCl2 thionyl chloride rSCl 2.076 2.170 0.094
CuCl Copper monochloride rCuCl 2.051 1.960 -0.091
K2 Potassium dimer rKK 3.905 3.995 0.090
C12H8 biphenylene rCC 1.524 1.435 -0.089
CuF Copper monofluoride rCuF 1.745 1.656 -0.089
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.865 0.084
C12H8 biphenylene rCC 1.432 1.514 0.082
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.885 0.082
CHF2Cl difluorochloromethane rCCl 1.747 1.828 0.081
C2 Carbon diatomic rCC 1.243 1.320 0.078
CH3NO3 Methyl nitrate rNO 1.402 1.480 0.078
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.491 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.673 0.077
FNO3 Fluorine nitrate rNO 1.507 1.582 0.075
NaK Sodium Potassium rNaK 3.589 3.515 -0.074
CH3COCl Acetyl Chloride rCCl 1.798 1.871 0.073
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.861 0.071
CH3ONO Methyl nitrite rNO 1.398 1.467 0.069
CF2Cl2 difluorodichloromethane rCCl 1.744 1.812 0.068
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.474 0.067
ClNO Nitrosyl chloride rNCl 1.975 2.042 0.067
PCl5 Phosphorus pentachloride rPCl 2.020 2.087 0.067
Cl3PO Phosphoryl chloride rPCl 1.989 2.056 0.067
CH2FCl fluorochloromethane rCCl 1.762 1.827 0.065
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.878 0.065
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.863 0.064
PCl3 Phosphorus trichloride rPCl 2.043 2.107 0.064
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.813 0.061
H2SO4 Sulfuric acid rSO 1.574 1.635 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
Cl2+ chlorine diatomic cation rClCl 1.892 1.952 0.060
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.867 0.060
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.826 0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.074 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.074 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.189 0.059
Na2 Sodium diatomic rNaNa 3.079 3.019 -0.059
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
CCl2 dichloromethylene rCCl 1.711 1.770 0.059
CaOH Calcium monohydroxide rOCa 1.976 2.035 0.059
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.839 0.059
Si2 Silicon diatomic rSiSi 2.246 2.304 0.058
HPO HPO rPH 1.433 1.491 0.058
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
OClO Chlorine dioxide rClO 1.470 1.527 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
SSO Disulfur monoxide rSS 1.884 1.941 0.057
HClO4 perchloric acid rOCl 1.404 1.461 0.057
B2 Boron diatomic rBB 1.590 1.534 -0.056
B2 Boron diatomic rBB 1.590 1.534 -0.056
B2 Boron diatomic rBB 1.590 1.646 0.056
P2H4 H2PPH2 rPP 2.219 2.275 0.056
Cl2O Dichlorine monoxide rClO 1.696 1.752 0.056
MgOH magnesium hydroxide rMgO 1.767 1.823 0.056
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.822 0.055
HNO3 Nitric acid rNO 1.406 1.461 0.055
SF4 Sulfur tetrafluoride rSF 1.545 1.600 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
HN3 hydrogen azide rNH 0.975 1.029 0.054
S2 Sulfur diatomic rSS 1.889 1.942 0.053
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.078 0.052
HOCl hypochlorous acid rClO 1.691 1.743 0.052
SCl sulfur monochloride rSCl 1.975 2.028 0.052
SCl sulfur monochloride rSCl 1.975 2.028 0.052
F2SO Thionyl Fluoride rFS 1.585 1.637 0.052
CH3CH2Cl Ethyl chloride rCCl 1.789 1.840 0.051
C2H6O2S Dimethyl sulfone rCS 1.777 1.828 0.051
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.867 0.051
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.529 -0.051
ClFO3 Perchloryl fluoride rClO 1.400 1.450 0.050
110 molecules.