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 B3LYP/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.290 4.862
C12H8 biphenylene rCC 1.370 2.910 1.540
C12H8 biphenylene rCC 1.372 2.466 1.094
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.383 0.953
C4H6O2 2,3-Butanedione rCH 1.114 1.569 0.455
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.533 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.542 0.429
Al2 Aluminum diatomic rAlAl 2.701 3.072 0.371
C4H8O2 1,3-Dioxane rCH 1.095 1.419 0.324
Si2 Silicon diatomic rSiSi 2.246 2.091 -0.155
CH3CH2O Ethoxy radical rCC 1.521 1.389 -0.132
ClFO3 Perchloryl fluoride rFCl 1.598 1.719 0.121
He2+ helium dimer cation rHeHe 1.081 1.196 0.115
Be2 Beryllium diatomic rBeBe 2.460 2.561 0.101
CO Carbon monoxide rCO 1.128 1.224 0.096
HClO4 perchloric acid rOCl 1.641 1.736 0.095
C12H8 biphenylene rCC 1.432 1.523 0.091
AlN Aluminum nitride rNAl 1.786 1.696 -0.091
C12H8 biphenylene rCC 1.524 1.433 -0.091
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.115 0.085
HClO4 perchloric acid rOCl 1.404 1.489 0.085
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
ClS2 Sulfur chloride rSCl 2.071 2.152 0.081
B2 Boron diatomic rBB 1.590 1.669 0.079
B2 Boron diatomic rBB 1.590 1.669 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
Mg2 Magnesium diatomic rMgMg 3.891 3.969 0.078
Al2 Aluminum diatomic rAlAl 2.701 2.779 0.077
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.858 0.077
SOCl2 thionyl chloride rSCl 2.076 2.153 0.077
ClFO3 Perchloryl fluoride rClO 1.400 1.477 0.077
OClO Chlorine dioxide rClO 1.470 1.544 0.074
PCl5 Phosphorus pentachloride rPCl 2.020 2.094 0.074
Cl3PO Phosphoryl chloride rPCl 1.989 2.063 0.074
S2Cl2 Disulfur dichloride rSCl 2.057 2.131 0.074
NaLi lithium sodium rLiNa 2.889 2.962 0.073
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.876 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.602 0.072
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
PCl3 Phosphorus trichloride rPCl 2.043 2.112 0.069
H2SO4 Sulfuric acid rSO 1.574 1.641 0.067
F2SO Thionyl Fluoride rFS 1.585 1.650 0.065
HClO4 perchloric acid rOCl 1.414 1.479 0.065
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.854 0.064
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.064
S2Cl2 Disulfur dichloride rSS 1.931 1.995 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.076 0.062
SCl2 Sulfur dichloride rSCl 2.014 2.076 0.062
PCl phosphorus chloride rPCl 2.018 2.080 0.062
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
SCl sulfur monochloride rSCl 1.975 2.037 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
P2H4 H2PPH2 rPP 2.219 2.280 0.061
Cl2+ chlorine diatomic cation rClCl 1.892 1.951 0.059
SF4 Sulfur tetrafluoride rSF 1.545 1.604 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
CCl carbon monochloride rCCl 1.649 1.708 0.059
PF3 Phosphorus trifluoride rPF 1.561 1.619 0.058
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.095 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.837 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
HPO HPO rPH 1.433 1.490 0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.082 0.056
C2Cl2 dichloroacetylene rCCl 1.612 1.668 0.056
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.822 0.056
ClNO2 Nitryl chloride rNCl 1.840 1.896 0.056
B2 Boron diatomic rBB 1.590 1.535 -0.055
CCl2 dichloromethylene rCCl 1.711 1.767 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
BC boron monocarbide rBC 1.491 1.436 -0.055
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.854 0.055
H2S2 HSSH rSS 2.056 2.111 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.055
SSO Disulfur monoxide rSS 1.884 1.939 0.054
AlCl Aluminum monochloride rAlCl 2.130 2.185 0.054
C2H6O2S Dimethyl sulfone rSO 1.431 1.485 0.054
SF4 Sulfur tetrafluoride rSF 1.646 1.700 0.054
S8 Octasulfur rSS 2.059 2.113 0.054
S2 Sulfur diatomic rSS 1.889 1.943 0.054
C2H6O2S Dimethyl sulfone rCS 1.777 1.830 0.053
SF6 Sulfur Hexafluoride rSF 1.561 1.614 0.053
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
CH3OCl methyl hypochlorite rCO 1.389 1.442 0.053
PF phosphorus monofluoride rPF 1.593 1.645 0.053
F3PO Phosphoryl fluoride rPF 1.524 1.576 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
SF2 sulfur difluoride rSF 1.587 1.639 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.865 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
HN3 hydrogen azide rNH 0.975 1.026 0.051
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.818 0.051
SF5Cl sulfur chloropentafluoride rFS 1.576 1.627 0.051
CF2Cl2 difluorodichloromethane rCCl 1.744 1.795 0.051
SiHCl3 Trichlorosilane rSiCl 2.020 2.071 0.051
SiCl2 Dichlorosilylene rSiCl 2.076 2.126 0.050
Si2H6 disilane rSiSi 2.320 2.370 0.050
PF5 Phosphorus pentafluoride rPF 1.534 1.584 0.050
107 molecules.