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**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.287 4.859
C12H8 biphenylene rCC 1.370 2.912 1.542
C12H8 biphenylene rCC 1.372 2.469 1.097
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.385 0.955
Ne2 Neon dimer rNeNe 3.100 2.477 -0.623
C4H6O2 2,3-Butanedione rCH 1.114 1.565 0.451
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.532 0.440
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
Al2 Aluminum diatomic rAlAl 2.701 3.125 0.424
C4H8O2 1,3-Dioxane rCH 1.095 1.426 0.331
Be2 Beryllium diatomic rBeBe 2.460 2.151 -0.309
Be2 Beryllium diatomic rBeBe 2.460 2.151 -0.309
B2 Boron diatomic rBB 1.590 1.383 -0.207
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
Si2 Silicon diatomic rSiSi 2.246 2.088 -0.158
ClNO2 Nitryl chloride rNCl 1.840 1.995 0.155
CH3CH2O Ethoxy radical rCC 1.521 1.371 -0.150
CaCl calcium monochloride rClCa 2.437 2.583 0.146
HClO4 perchloric acid rOCl 1.641 1.783 0.142
ClS2 Sulfur chloride rSCl 2.071 2.210 0.139
ClFO3 Perchloryl fluoride rFCl 1.598 1.736 0.138
CaH Calcium monohydride rHCa 2.003 2.138 0.135
CaH Calcium monohydride rHCa 2.003 2.138 0.135
Ne2+ Neon dimer cation rNeNe 1.765 1.894 0.129
S2Cl2 Disulfur dichloride rSCl 2.057 2.185 0.128
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.158 0.128
SOCl2 thionyl chloride rSCl 2.076 2.203 0.127
N2O3 Dinitrogen trioxide rNN 1.864 1.982 0.118
N2O4 Dinitrogen tetroxide rNN 1.782 1.894 0.112
CaOH Calcium monohydroxide rOCa 1.976 2.084 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.701 0.105
He2+ helium dimer cation rHeHe 1.081 1.185 0.104
BrF5 bromine pentafluoride rFBr 1.689 1.793 0.104
CO Carbon monoxide rCO 1.128 1.232 0.104
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.899 0.096
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.876 0.095
HClO4 perchloric acid rOCl 1.404 1.497 0.093
AlN Aluminum nitride rNAl 1.786 1.693 -0.093
H2SO4 Sulfuric acid rSO 1.574 1.666 0.092
OClO Chlorine dioxide rClO 1.470 1.562 0.092
Cl2 Chlorine diatomic rClCl 1.988 2.079 0.091
K2 Potassium dimer rKK 3.905 3.996 0.091
CuO Copper Monoxide rCuO 1.724 1.634 -0.091
Cl2 Chlorine diatomic rClCl 1.988 2.078 0.091
SO2F2 Sulfuryl fluoride rFS 1.530 1.620 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.810 0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
Cl2+ chlorine diatomic cation rClCl 1.892 1.978 0.087
ClFO3 Perchloryl fluoride rClO 1.400 1.486 0.086
ClNO Nitrosyl chloride rNCl 1.975 2.061 0.086
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.500 0.086
SCl2 Sulfur dichloride rSCl 2.014 2.100 0.086
SCl2 Sulfur dichloride rSCl 2.014 2.100 0.086
CaF Calcuium monofluoride rFCa 1.967 2.052 0.085
CH3NO3 Methyl nitrate rNO 1.402 1.487 0.085
C12H8 biphenylene rCC 1.432 1.517 0.085
PCl5 Phosphorus pentachloride rPCl 2.020 2.104 0.084
CHF2Cl difluorochloromethane rCCl 1.747 1.830 0.083
KCl Potassium Chloride rKCl 2.667 2.748 0.081
Cl3PO Phosphoryl chloride rPCl 1.989 2.070 0.081
BrCl Bromine monochloride rClBr 2.136 2.217 0.081
SF4 Sulfur tetrafluoride rSF 1.545 1.626 0.081
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.871 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.080
PCl3 Phosphorus trichloride rPCl 2.043 2.123 0.080
FNO3 Fluorine nitrate rNO 1.507 1.586 0.079
CH3COCl Acetyl Chloride rCCl 1.798 1.877 0.079
Cl2O Dichlorine monoxide rClO 1.696 1.774 0.078
CuF Copper monofluoride rCuF 1.745 1.667 -0.078
F2SO Thionyl Fluoride rFS 1.585 1.663 0.077
SCl sulfur monochloride rSCl 1.975 2.052 0.077
SCl sulfur monochloride rSCl 1.975 2.052 0.077
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.890 0.077
CH3ONO Methyl nitrite rNO 1.398 1.475 0.077
Si2 Silicon diatomic rSiSi 2.246 2.322 0.076
CCl2 dichloromethylene rCCl 1.711 1.787 0.076
GeCl Germanium monochloride rClGe 2.164 2.239 0.076
S8 Octasulfur rSS 2.059 2.135 0.076
SSO Disulfur monoxide rSS 1.884 1.960 0.075
MgOH magnesium hydroxide rMgO 1.767 1.841 0.074
HOCl hypochlorous acid rClO 1.691 1.765 0.074
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.873 0.074
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.481 0.074
HClO4 perchloric acid rOCl 1.414 1.486 0.072
GaCl Gallium monochloride rClGa 2.202 2.274 0.072
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
H2S2 HSSH rSS 2.056 2.128 0.071
Br2 Bromine diatomic rBrBr 2.281 2.352 0.071
CF2Cl2 difluorodichloromethane rCCl 1.744 1.815 0.071
BrF5 bromine pentafluoride rFBr 1.774 1.845 0.071
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.109 0.071
S2 Sulfur diatomic rSS 1.889 1.960 0.070
CH2FCl fluorochloromethane rCCl 1.762 1.832 0.070
HOBr Hypobromous acid rBrO 1.834 1.903 0.069
HOBr Hypobromous acid rBrO 1.834 1.903 0.069
SF6 Sulfur Hexafluoride rSF 1.561 1.629 0.068
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.834 0.068
S2 Sulfur diatomic rSS 1.889 1.956 0.067
ClF Chlorine monofluoride rFCl 1.628 1.695 0.067
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.847 0.067
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.142 0.066
P2H4 H2PPH2 rPP 2.219 2.285 0.066
NCl nitrogen monochloride rNCl 1.611 1.676 0.065
BrF3 Bromine trifluoride rFBr 1.810 1.875 0.065
CF3Br Bromotrifluoromethane rCBr 1.923 1.988 0.065
BrO Bromine monoxide rOBr 1.718 1.782 0.064
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.831 0.064
SiCl Clorosilylidyne rSiCl 2.061 2.126 0.064
PCl phosphorus chloride rPCl 2.018 2.082 0.064
SF2 sulfur difluoride rSF 1.587 1.652 0.064
PBr3 Phosphorus tribromide rPBr 2.220 2.284 0.064
C2H6O2S Dimethyl sulfone rCS 1.777 1.841 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
C2H5Br Ethyl bromide rCBr 1.950 2.014 0.064
CCl carbon monochloride rCCl 1.649 1.713 0.064
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
SO Sulfur monoxide rSO 1.481 1.544 0.063
PO- phosphorus monoxide anion rOP 1.540 1.602 0.062
NaOH sodium hydroxide rNaO 1.950 2.012 0.062
SO3 Sulfur trioxide rSO 1.418 1.480 0.062
GeCl2 Germanium dichloride rClGe 2.186 2.248 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
SF5Cl sulfur chloropentafluoride rFS 1.576 1.638 0.062
AlCl Aluminum monochloride rAlCl 2.130 2.192 0.062
HNO3 Nitric acid rNO 1.406 1.467 0.061
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.813 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.086 0.060
PF+ phosphorus monofluoride cation rFP 1.500 1.561 0.060
C2H6O2S Dimethyl sulfone rSO 1.431 1.491 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.189 0.059
SeS Selenium monosulfide rSSe 2.037 2.096 0.059
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.875 0.059
HPO HPO rPH 1.433 1.492 0.059
CH3CH2Cl Ethyl chloride rCCl 1.789 1.848 0.059
SiCl2 Dichlorosilylene rSiCl 2.076 2.135 0.059
SO2 Sulfur dioxide rSO 1.432 1.491 0.059
NaK Sodium Potassium rNaK 3.589 3.531 -0.058
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.857 0.058
SSO Disulfur monoxide rSO 1.456 1.514 0.058
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
HNO2 Nitrous acid rNO 1.442 1.499 0.057
PF5 Phosphorus pentafluoride rPF 1.534 1.591 0.057
C6H5Cl chlorobenzene rCCl 1.725 1.782 0.057
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.861 0.057
PF3 Phosphorus trifluoride rPF 1.561 1.617 0.056
BrF Bromine monofluoride rFBr 1.759 1.815 0.056
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.000 0.056
F3PO Phosphoryl fluoride rPF 1.524 1.580 0.056
SF4 Sulfur tetrafluoride rSF 1.646 1.702 0.056
HN3 hydrogen azide rNH 0.975 1.031 0.056
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.875 0.056
CCl2O Phosgene rCCl 1.737 1.792 0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.056
F2SO Thionyl Fluoride rOS 1.413 1.468 0.055
NF3 Nitrogen trifluoride rNF 1.365 1.420 0.055
CH3Br methyl bromide rCBr 1.934 1.989 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
MgCl magnesium monochloride rMgCl 2.199 2.254 0.055
SiHCl3 Trichlorosilane rSiCl 2.020 2.075 0.055
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.849 0.055
SeO Selenium monoxide rSeO 1.639 1.694 0.054
KH Potassium hydride rHK 2.243 2.297 0.054
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.847 0.054
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.764 0.054
CH3CH2SH ethanethiol rCS 1.820 1.873 0.053
C3H7SH 1-Propanethiol rCS 1.820 1.873 0.053
B2 Boron diatomic rBB 1.590 1.537 -0.053
B2 Boron diatomic rBB 1.590 1.537 -0.053
PCl phosphorus chloride rPCl 2.018 2.071 0.053
SeO Selenium monoxide rSeO 1.639 1.693 0.053
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.829 0.053
SiH2Cl2 dichlorosilane rSiCl 2.033 2.085 0.052
SO2F2 Sulfuryl fluoride rOS 1.405 1.457 0.052
SeO2 Selenium dioxide rSeO 1.607 1.659 0.052
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.815 0.051
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.841 0.051
S2Cl2 Disulfur dichloride rSS 1.931 1.982 0.051
CH3OCl methyl hypochlorite rCO 1.389 1.439 0.050
187 molecules.