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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 BLYP/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.299 4.871
C12H8 biphenylene rCC 1.370 2.917 1.547
C12H8 biphenylene rCC 1.372 2.474 1.102
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.383 0.953
C4H6O2 2,3-Butanedione rCH 1.114 1.565 0.451
Al2 Aluminum diatomic rAlAl 2.701 3.144 0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.531 0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
C4H8O2 1,3-Dioxane rCH 1.095 1.425 0.330
Ne2 Neon dimer rNeNe 3.100 2.789 -0.311
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 1.391 -0.199
ClFO3 Perchloryl fluoride rFCl 1.598 1.771 0.173
ClNO2 Nitryl chloride rNCl 1.840 2.011 0.171
HClO4 perchloric acid rOCl 1.641 1.806 0.165
Al2 Aluminum diatomic rAlAl 2.701 2.540 -0.161
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
Ne2+ Neon dimer cation rNeNe 1.765 1.919 0.154
Si2 Silicon diatomic rSiSi 2.246 2.099 -0.147
ClS2 Sulfur chloride rSCl 2.071 2.214 0.143
SOCl2 thionyl chloride rSCl 2.076 2.214 0.138
S2Cl2 Disulfur dichloride rSCl 2.057 2.189 0.132
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.162 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.726 0.129
SO2F2 Sulfuryl fluoride rFS 1.530 1.651 0.121
N2O3 Dinitrogen trioxide rNN 1.864 1.984 0.120
H2SO4 Sulfuric acid rSO 1.574 1.688 0.114
N2O4 Dinitrogen tetroxide rNN 1.782 1.895 0.113
OClO Chlorine dioxide rClO 1.470 1.581 0.111
F2SO Thionyl Fluoride rFS 1.585 1.695 0.109
BrF3 Bromine trifluoride rFBr 1.721 1.830 0.109
HClO4 perchloric acid rOCl 1.404 1.513 0.109
CO Carbon monoxide rCO 1.128 1.231 0.102
SF4 Sulfur tetrafluoride rSF 1.545 1.647 0.102
He2+ helium dimer cation rHeHe 1.081 1.182 0.102
ClFO3 Perchloryl fluoride rClO 1.400 1.501 0.101
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.515 0.101
Cl3PO Phosphoryl chloride rPCl 1.989 2.089 0.100
PCl5 Phosphorus pentachloride rPCl 2.020 2.120 0.100
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.900 0.097
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
ClNO Nitrosyl chloride rNCl 1.975 2.071 0.096
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.876 0.095
CH3NO3 Methyl nitrate rNO 1.402 1.497 0.095
FNO3 Fluorine nitrate rNO 1.507 1.602 0.095
Cl2 Chlorine diatomic rClCl 1.988 2.083 0.095
Cl2 Chlorine diatomic rClCl 1.988 2.082 0.094
SCl2 Sulfur dichloride rSCl 2.014 2.105 0.091
SCl2 Sulfur dichloride rSCl 2.014 2.105 0.091
Cl2+ chlorine diatomic cation rClCl 1.892 1.982 0.091
SSO Disulfur monoxide rSS 1.884 1.974 0.090
BrCl Bromine monochloride rClBr 2.136 2.226 0.090
PCl3 Phosphorus trichloride rPCl 2.043 2.133 0.090
C12H8 biphenylene rCC 1.432 1.520 0.088
HClO4 perchloric acid rOCl 1.414 1.502 0.088
PBr3 Phosphorus tribromide rPBr 2.220 2.308 0.088
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.164 0.088
Cl2O Dichlorine monoxide rClO 1.696 1.783 0.087
Br2 Bromine diatomic rBrBr 2.281 2.368 0.087
F3PO Phosphoryl fluoride rPF 1.524 1.611 0.087
CH3ONO Methyl nitrite rNO 1.398 1.485 0.087
PF+ phosphorus monofluoride cation rFP 1.500 1.587 0.087
PF3 Phosphorus trifluoride rPF 1.561 1.647 0.086
C12H8 biphenylene rCC 1.524 1.439 -0.085
C2 Carbon diatomic rCC 1.243 1.328 0.085
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.884 0.085
SF2 sulfur difluoride rSF 1.587 1.672 0.085
AlCl Aluminum monochloride rAlCl 2.130 2.215 0.085
SF6 Sulfur Hexafluoride rSF 1.561 1.645 0.084
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.490 0.083
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.873 0.083
SCl sulfur monochloride rSCl 1.975 2.058 0.083
SCl sulfur monochloride rSCl 1.975 2.058 0.083
PO- phosphorus monoxide anion rOP 1.540 1.623 0.083
HOCl hypochlorous acid rClO 1.691 1.773 0.082
S8 Octasulfur rSS 2.059 2.141 0.082
PF5 Phosphorus pentafluoride rPF 1.534 1.616 0.082
ClF Chlorine monofluoride rFCl 1.628 1.710 0.082
AlN Aluminum nitride rNAl 1.786 1.705 -0.081
SiF2 Silicon difluoride rFSi 1.590 1.671 0.081
SF5Cl sulfur chloropentafluoride rFS 1.576 1.657 0.081
CH3COCl Acetyl Chloride rCCl 1.798 1.879 0.081
P2H4 H2PPH2 rPP 2.219 2.300 0.081
SF4 Sulfur tetrafluoride rSF 1.646 1.727 0.081
GaCl Gallium monochloride rClGa 2.202 2.282 0.081
SiCl Clorosilylidyne rSiCl 2.061 2.141 0.080
GeCl Germanium monochloride rClGe 2.164 2.243 0.079
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.117 0.079
CHF2Cl difluorochloromethane rCCl 1.747 1.826 0.079
SO3 Sulfur trioxide rSO 1.418 1.496 0.078
H2S2 HSSH rSS 2.056 2.134 0.077
SO2 Sulfur dioxide rSO 1.432 1.509 0.077
SiF silicon monofluoride rSiF 1.604 1.682 0.077
Si2 Silicon diatomic rSiSi 2.246 2.323 0.077
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.103 0.077
BrO Bromine monoxide rOBr 1.718 1.794 0.077
S2 Sulfur diatomic rSS 1.889 1.966 0.076
HPO HPO rPH 1.433 1.509 0.076
C2H6O2S Dimethyl sulfone rSO 1.431 1.507 0.076
SO Sulfur monoxide rSO 1.481 1.557 0.076
SO Sulfur monoxide rSO 1.481 1.557 0.076
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.889 0.076
SF Monosulfur monofluoride rSF 1.599 1.674 0.075
C2H6O2S Dimethyl sulfone rCS 1.777 1.852 0.075
PF phosphorus monofluoride rPF 1.593 1.667 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
SiCl2 Dichlorosilylene rSiCl 2.076 2.151 0.075
HOBr Hypobromous acid rBrO 1.834 1.909 0.075
HOBr Hypobromous acid rBrO 1.834 1.909 0.075
PF phosphorus monofluoride rPF 1.593 1.667 0.074
NCl nitrogen monochloride rNCl 1.611 1.684 0.074
SiF4 Silicon tetrafluoride rSiF 1.554 1.628 0.074
BrF Bromine monofluoride rFBr 1.759 1.832 0.073
SSO Disulfur monoxide rSO 1.456 1.530 0.073
CCl2 dichloromethylene rCCl 1.711 1.785 0.073
PCl phosphorus chloride rPCl 2.018 2.090 0.073
SiHCl3 Trichlorosilane rSiCl 2.020 2.092 0.072
HCO Formyl radical rCH 1.080 1.152 0.072
S2 Sulfur diatomic rSS 1.889 1.961 0.072
BrF3 Bromine trifluoride rFBr 1.810 1.882 0.072
BHCl2 Borane, dichloro- rBH 1.130 1.202 0.072
SiH3F monofluorosilane rSiF 1.595 1.666 0.071
SiH2Cl2 dichlorosilane rSiCl 2.033 2.104 0.071
CF2Cl2 difluorodichloromethane rCCl 1.744 1.815 0.071
Se2 Selenium diatomic rSeSe 2.166 2.236 0.070
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.836 0.070
PO2 Phosphorus dioxide rPO 1.467 1.535 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
B2 Boron diatomic rBB 1.590 1.658 0.068
F2SO Thionyl Fluoride rOS 1.413 1.481 0.068
CF3Br Bromotrifluoromethane rCBr 1.923 1.991 0.067
SiH3Cl chlorosilane rSiCl 2.051 2.118 0.067
As4 Arsenic tetramer rAsAs 2.435 2.502 0.067
SO2F2 Sulfuryl fluoride rOS 1.405 1.472 0.067
CH2FCl fluorochloromethane rCCl 1.762 1.829 0.067
AlF Aluminum monofluoride rAlF 1.654 1.721 0.067
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.834 0.067
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.846 0.066
Se2 Selenium diatomic rSeSe 2.166 2.232 0.066
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.084 0.065
PF5 Phosphorus pentafluoride rPF 1.577 1.642 0.065
GeCl2 Germanium dichloride rClGe 2.186 2.251 0.065
AlCl3 Aluminum trichloride rAlCl 2.060 2.124 0.064
C2H5Br Ethyl bromide rCBr 1.950 2.014 0.064
SeO Selenium monoxide rSeO 1.639 1.703 0.064
HNO3 Nitric acid rNO 1.406 1.470 0.064
SeS Selenium monosulfide rSSe 2.037 2.100 0.063
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.006 0.062
H2SO4 Sulfuric acid rSO 1.422 1.484 0.062
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.547 0.062
HN3 hydrogen azide rNH 0.975 1.037 0.062
AsF Arsenic monofluoride rFAs 1.736 1.797 0.061
PCl phosphorus chloride rPCl 2.018 2.079 0.061
CCl carbon monochloride rCCl 1.649 1.710 0.061
AsF Arsenic monofluoride rFAs 1.736 1.797 0.061
HNO2 Nitrous acid rNO 1.442 1.502 0.060
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.876 0.060
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.859 0.060
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.812 0.060
ClO Monochlorine monoxide rClO 1.596 1.656 0.060
ClO Monochlorine monoxide rClO 1.596 1.656 0.060
PO Phosphorus monoxide rPO 1.476 1.536 0.060
AlS Aluminum sulfide rAlS 2.029 2.089 0.060
CH3CH2Cl Ethyl chloride rCCl 1.789 1.849 0.060
CCl2O Phosgene rCCl 1.737 1.796 0.059
S2Cl2 Disulfur dichloride rSS 1.931 1.989 0.058
SeO2 Selenium dioxide rSeO 1.607 1.665 0.058
GeF Germanium monofluoride rFGe 1.745 1.803 0.058
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.862 0.058
AlH+ aluminum monohydride cation rHAl 1.602 1.659 0.057
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.876 0.057
P4 Phosphorus tetramer rPP 2.210 2.267 0.057
SO Sulfur monoxide rOS 1.500 1.557 0.057
SO Sulfur monoxide rOS 1.500 1.557 0.057
NF3 Nitrogen trifluoride rNF 1.365 1.421 0.056
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.850 0.056
CHBr3 bromoform rCBr 1.924 1.980 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
SO Sulfur monoxide rOS 1.500 1.556 0.056
C6H5Cl chlorobenzene rCCl 1.725 1.781 0.056
SO+ sulfur monoxide cation rOS 1.424 1.480 0.056
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.848 0.055
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.765 0.055
FNO Nitrosyl fluoride rNF 1.512 1.567 0.055
CH3CH2SH ethanethiol rCS 1.820 1.875 0.055
GaH Gallium monohydride rHGa 1.663 1.718 0.055
C3H7SH 1-Propanethiol rCS 1.820 1.875 0.055
Si2H6 disilane rSiSi 2.320 2.375 0.055
F3NO Nitrogen trifluoride oxide rNF 1.431 1.485 0.054
AlO Aluminum monoxide rAlO 1.618 1.672 0.054
SOCl2 thionyl chloride rSO 1.443 1.497 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.830 0.054
PS phosphorus sulfide rPS 1.900 1.954 0.054
ClS2 Sulfur chloride rSS 1.906 1.960 0.054
S2+ sulfur dimer cation rSS 1.825 1.879 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.843 0.053
SiS silicon monosulfide rSiS 1.929 1.983 0.053
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.816 0.053
F3PO Phosphoryl fluoride rPO 1.436 1.489 0.053
CH3Br methyl bromide rCBr 1.934 1.987 0.053
C4H6 1-Methylcyclopropene rCC 1.476 1.528 0.052
C2Cl2 dichloroacetylene rCCl 1.612 1.664 0.052
CH2Br2 dibromomethane rCBr 1.925 1.977 0.052
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.106 0.052
SiO Silicon monoxide rSiO 1.510 1.561 0.051
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.862 0.051
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.471 0.050
CHCl3 Chloroform rCCl 1.762 1.812 0.050
CBr4 Carbon tetrabromide rCBr 1.942 1.992 0.050
CCl4 Carbon tetrachloride rCCl 1.767 1.817 0.050
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.860 0.050
C2H4S Thiirane rCS 1.815 1.865 0.050
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.530 -0.050
226 molecules.