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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 PBEPBE/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.256 4.828
C12H8 biphenylene rCC 1.370 2.899 1.529
C12H8 biphenylene rCC 1.372 2.458 1.086
Ne2 Neon dimer rNeNe 3.100 2.638 -0.462
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
Al2 Aluminum diatomic rAlAl 2.701 3.107 0.406
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
C4H8O2 1,3-Dioxane rCH 1.095 1.413 0.318
Be2 Beryllium diatomic rBeBe 2.460 2.150 -0.310
B2 Boron diatomic rBB 1.590 1.374 -0.216
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Ne2+ Neon dimer cation rNeNe 1.765 1.941 0.176
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
He2+ helium dimer cation rHeHe 1.081 1.242 0.162
ClFO3 Perchloryl fluoride rFCl 1.598 1.744 0.146
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
ClS2 Sulfur chloride rSCl 2.071 2.189 0.118
HClO4 perchloric acid rOCl 1.641 1.757 0.116
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.104
BrF5 bromine pentafluoride rFBr 1.689 1.792 0.103
SOCl2 thionyl chloride rSCl 2.076 2.179 0.103
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
ZnS Zinc sulfide rSZn 2.046 2.146 0.099
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.129 0.099
K2 Potassium dimer rKK 3.905 4.002 0.097
C12H8 biphenylene rCC 1.524 1.429 -0.095
BrF3 Bromine trifluoride rFBr 1.721 1.812 0.091
ClNO Nitrosyl chloride rNCl 1.975 2.063 0.088
CO Carbon monoxide rCO 1.128 1.216 0.088
N2O3 Dinitrogen trioxide rNN 1.864 1.950 0.086
SO2F2 Sulfuryl fluoride rFS 1.530 1.614 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
F2SO Thionyl Fluoride rFS 1.585 1.667 0.081
N2O4 Dinitrogen tetroxide rNN 1.782 1.860 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
OClO Chlorine dioxide rClO 1.470 1.543 0.074
SF4 Sulfur tetrafluoride rSF 1.545 1.617 0.072
HClO4 perchloric acid rOCl 1.404 1.475 0.071
H2SO4 Sulfuric acid rSO 1.574 1.644 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
MgOH magnesium hydroxide rMgO 1.767 1.835 0.068
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.482 0.068
CH3NO3 Methyl nitrate rNO 1.402 1.469 0.067
BrF5 bromine pentafluoride rFBr 1.774 1.841 0.067
ClF Chlorine monofluoride rFCl 1.628 1.694 0.066
SF4 Sulfur tetrafluoride rSF 1.646 1.712 0.066
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
ClFO3 Perchloryl fluoride rClO 1.400 1.464 0.064
Cl2+ chlorine diatomic cation rClCl 1.892 1.955 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
Cl2O Dichlorine monoxide rClO 1.696 1.759 0.063
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.843 0.062
SF2 sulfur difluoride rSF 1.587 1.649 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
SF6 Sulfur Hexafluoride rSF 1.561 1.622 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
I2 Iodine diatomic rII 2.665 2.726 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
Si2 Silicon diatomic rSiSi 2.246 2.307 0.061
BrF Bromine monofluoride rFBr 1.759 1.820 0.061
FNO3 Fluorine nitrate rNO 1.507 1.568 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
HCO Formyl radical rCH 1.080 1.140 0.060
HPO HPO rPH 1.433 1.493 0.060
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.863 0.060
Cl3PO Phosphoryl chloride rPCl 1.989 2.048 0.059
SF5Cl sulfur chloropentafluoride rFS 1.576 1.634 0.058
HOCl hypochlorous acid rClO 1.691 1.749 0.058
PCl3 Phosphorus trichloride rPCl 2.043 2.101 0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
PCl5 Phosphorus pentachloride rPCl 2.020 2.078 0.058
BrCl Bromine monochloride rClBr 2.136 2.194 0.058
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.464 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
IBr Iodine monobromide rBrI 2.469 2.526 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
B2 Boron diatomic rBB 1.590 1.645 0.055
NaK Sodium Potassium rNaK 3.589 3.534 -0.055
PF3 Phosphorus trifluoride rPF 1.561 1.615 0.054
CH3COCl Acetyl Chloride rCCl 1.798 1.852 0.054
CH3ONO Methyl nitrite rNO 1.398 1.452 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
SSO Disulfur monoxide rSS 1.884 1.938 0.053
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
SF Monosulfur monofluoride rSF 1.599 1.652 0.053
CF3I trifluoroiodomethane rCI 2.144 2.196 0.053
GaCl Gallium monochloride rClGa 2.202 2.253 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
AsF Arsenic monofluoride rFAs 1.736 1.787 0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
F3PO Phosphoryl fluoride rPF 1.524 1.575 0.051
CH3O Methoxy radical rCO 1.405 1.354 -0.051
PF+ phosphorus monofluoride cation rFP 1.500 1.551 0.051
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.089 0.051
108 molecules.