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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.282 4.854
C12H8 biphenylene rCC 1.370 2.905 1.535
C12H8 biphenylene rCC 1.372 2.464 1.092
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.382 0.952
C4H6O2 2,3-Butanedione rCH 1.114 1.571 0.457
Al2 Aluminum diatomic rAlAl 2.701 3.148 0.447
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
Ne2 Neon dimer rNeNe 3.100 2.669 -0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
C4H8O2 1,3-Dioxane rCH 1.095 1.425 0.330
Be2 Beryllium diatomic rBeBe 2.460 2.137 -0.323
Be2 Beryllium diatomic rBeBe 2.460 2.137 -0.323
B2 Boron diatomic rBB 1.590 1.372 -0.218
ClNO2 Nitryl chloride rNCl 1.840 2.028 0.188
ClFO3 Perchloryl fluoride rFCl 1.598 1.781 0.183
Ne2+ Neon dimer cation rNeNe 1.765 1.948 0.183
ClS2 Sulfur chloride rSCl 2.071 2.245 0.174
Al2 Aluminum diatomic rAlAl 2.701 2.528 -0.174
He2+ helium dimer cation rHeHe 1.081 1.247 0.166
HClO4 perchloric acid rOCl 1.641 1.805 0.164
Si2 Silicon diatomic rSiSi 2.246 2.082 -0.164
S2Cl2 Disulfur dichloride rSCl 2.057 2.215 0.158
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
SOCl2 thionyl chloride rSCl 2.076 2.228 0.152
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.174 0.143
N2O3 Dinitrogen trioxide rNN 1.864 2.000 0.136
ZnS Zinc sulfide rSZn 2.046 2.182 0.136
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClNO Nitrosyl chloride rNCl 1.975 2.107 0.132
BrF5 bromine pentafluoride rFBr 1.689 1.813 0.124
BrF3 Bromine trifluoride rFBr 1.721 1.833 0.112
I2 Iodine diatomic rII 2.665 2.775 0.109
ClF3 Chlorine trifluoride rFCl 1.697 1.805 0.108
Cl2 Chlorine diatomic rClCl 1.988 2.095 0.107
Cl2 Chlorine diatomic rClCl 1.988 2.095 0.107
FNO3 Fluorine nitrate rNO 1.507 1.611 0.104
SO2F2 Sulfuryl fluoride rFS 1.530 1.632 0.102
F2SO Thionyl Fluoride rFS 1.585 1.687 0.102
SCl2 Sulfur dichloride rSCl 2.014 2.115 0.101
SCl2 Sulfur dichloride rSCl 2.014 2.115 0.101
IBr Iodine monobromide rBrI 2.469 2.568 0.099
CH3NO3 Methyl nitrate rNO 1.402 1.501 0.099
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.902 0.098
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.878 0.097
OClO Chlorine dioxide rClO 1.470 1.567 0.097
AlN Aluminum nitride rNAl 1.786 1.691 -0.096
Cl2+ chlorine diatomic cation rClCl 1.892 1.987 0.096
BrCl Bromine monochloride rClBr 2.136 2.231 0.095
CH3ONO Methyl nitrite rNO 1.398 1.493 0.095
CO Carbon monoxide rCO 1.128 1.223 0.094
CH3COCl Acetyl Chloride rCCl 1.798 1.892 0.094
HClO4 perchloric acid rOCl 1.404 1.495 0.091
SCl sulfur monochloride rSCl 1.975 2.066 0.091
SCl sulfur monochloride rSCl 1.975 2.066 0.091
Cl2O Dichlorine monoxide rClO 1.696 1.787 0.091
H2SO4 Sulfuric acid rSO 1.574 1.664 0.090
C12H8 biphenylene rCC 1.524 1.434 -0.090
PBr3 Phosphorus tribromide rPBr 2.220 2.310 0.089
LiO lithium oxide rLiO 1.688 1.599 -0.089
ClF Chlorine monofluoride rFCl 1.628 1.717 0.088
PCl3 Phosphorus trichloride rPCl 2.043 2.131 0.088
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.495 0.088
Br2 Bromine diatomic rBrBr 2.281 2.369 0.088
S8 Octasulfur rSS 2.059 2.147 0.088
Cl3PO Phosphoryl chloride rPCl 1.989 2.077 0.088
HOCl hypochlorous acid rClO 1.691 1.778 0.088
BrF5 bromine pentafluoride rFBr 1.774 1.861 0.087
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.163 0.087
SF4 Sulfur tetrafluoride rSF 1.545 1.632 0.087
K2 Potassium dimer rKK 3.905 3.992 0.087
H2S2 HSSH rSS 2.056 2.142 0.086
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.123 0.085
C12H8 biphenylene rCC 1.432 1.517 0.085
SF4 Sulfur tetrafluoride rSF 1.646 1.730 0.084
ClFO3 Perchloryl fluoride rClO 1.400 1.482 0.082
BrF3 Bromine trifluoride rFBr 1.810 1.892 0.082
GaCl Gallium monochloride rClGa 2.202 2.282 0.080
CF3I trifluoroiodomethane rCI 2.144 2.224 0.080
BrF Bromine monofluoride rFBr 1.759 1.839 0.080
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.892 0.079
GeCl Germanium monochloride rClGe 2.164 2.242 0.078
Si2 Silicon diatomic rSiSi 2.246 2.324 0.078
SF2 sulfur difluoride rSF 1.587 1.665 0.077
SF6 Sulfur Hexafluoride rSF 1.561 1.638 0.077
HOBr Hypobromous acid rBrO 1.834 1.911 0.077
HOBr Hypobromous acid rBrO 1.834 1.911 0.077
CHF2Cl difluorochloromethane rCCl 1.747 1.824 0.077
SSO Disulfur monoxide rSS 1.884 1.960 0.076
SF5Cl sulfur chloropentafluoride rFS 1.576 1.652 0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
P2H4 H2PPH2 rPP 2.219 2.293 0.074
FNO Nitrosyl fluoride rNF 1.512 1.586 0.074
MgOH magnesium hydroxide rMgO 1.767 1.840 0.073
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.872 0.073
NaK Sodium Potassium rNaK 3.589 3.517 -0.072
PCl phosphorus chloride rPCl 2.018 2.090 0.072
BrO Bromine monoxide rOBr 1.718 1.790 0.072
Se2 Selenium diatomic rSeSe 2.166 2.237 0.071
HNO3 Nitric acid rNO 1.406 1.477 0.071
HNO2 Nitrous acid rNO 1.442 1.513 0.071
NCl nitrogen monochloride rNCl 1.611 1.681 0.071
S2 Sulfur diatomic rSS 1.889 1.959 0.070
CCl2 dichloromethylene rCCl 1.711 1.781 0.070
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.849 0.069
SF Monosulfur monofluoride rSF 1.599 1.668 0.068
Se2 Selenium diatomic rSeSe 2.166 2.234 0.068
CF2Cl2 difluorodichloromethane rCCl 1.744 1.812 0.068
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.834 0.068
HClO4 perchloric acid rOCl 1.414 1.482 0.068
CH3I methyl iodide rCI 2.136 2.203 0.067
S2 Sulfur diatomic rSS 1.889 1.957 0.067
C2H5Br Ethyl bromide rCBr 1.950 2.016 0.066
SiCl Clorosilylidyne rSiCl 2.061 2.127 0.066
CH2FCl fluorochloromethane rCCl 1.762 1.828 0.066
AsF Arsenic monofluoride rFAs 1.736 1.801 0.065
C2H6O2S Dimethyl sulfone rCS 1.777 1.842 0.065
SeS Selenium monosulfide rSSe 2.037 2.101 0.064
CF3Br Bromotrifluoromethane rCBr 1.923 1.988 0.064
AlCl Aluminum monochloride rAlCl 2.130 2.194 0.064
AsF Arsenic monofluoride rFAs 1.736 1.799 0.063
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.830 0.063
PF3 Phosphorus trifluoride rPF 1.561 1.624 0.063
As4 Arsenic tetramer rAsAs 2.435 2.498 0.063
MgCl magnesium monochloride rMgCl 2.199 2.262 0.062
GeCl2 Germanium dichloride rClGe 2.186 2.248 0.062
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.006 0.062
CH3CH2Cl Ethyl chloride rCCl 1.789 1.851 0.062
HPO HPO rPH 1.433 1.494 0.061
SiCl2 Dichlorosilylene rSiCl 2.076 2.137 0.061
CCl2O Phosgene rCCl 1.737 1.797 0.061
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
HCO Formyl radical rCH 1.080 1.140 0.060
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.875 0.059
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.853 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
F3PO Phosphoryl fluoride rPF 1.524 1.582 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
C6H5Cl chlorobenzene rCCl 1.725 1.783 0.058
ClO Monochlorine monoxide rClO 1.596 1.654 0.058
ClO Monochlorine monoxide rClO 1.596 1.654 0.058
PCl phosphorus chloride rPCl 2.018 2.076 0.058
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.857 0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.810 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.807 0.057
PF+ phosphorus monofluoride cation rFP 1.500 1.558 0.057
GeF Germanium monofluoride rFGe 1.745 1.802 0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.083 0.057
CH3Br methyl bromide rCBr 1.934 1.991 0.057
F3NO Nitrogen trifluoride oxide rNF 1.431 1.488 0.057
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.849 0.056
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.832 0.056
NaOH sodium hydroxide rNaO 1.950 2.006 0.056
CHBr3 bromoform rCBr 1.924 1.980 0.056
CCl carbon monochloride rCCl 1.649 1.705 0.055
NF3 Nitrogen trifluoride rNF 1.365 1.420 0.055
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.859 0.055
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.874 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
SO3 Sulfur trioxide rSO 1.418 1.472 0.055
SeO Selenium monoxide rSeO 1.639 1.694 0.054
PF phosphorus monofluoride rPF 1.593 1.647 0.054
SeO Selenium monoxide rSeO 1.639 1.694 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.844 0.054
C2H6O2S Dimethyl sulfone rSO 1.431 1.485 0.054
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.764 0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
N2F2 (Z)-Difluorodiazene rNF 1.384 1.437 0.053
PO- phosphorus monoxide anion rOP 1.540 1.593 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
CH2Br2 dibromomethane rCBr 1.925 1.977 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
C3H7SH 1-Propanethiol rCS 1.820 1.872 0.052
CH3CH2SH ethanethiol rCS 1.820 1.872 0.052
SiHCl3 Trichlorosilane rSiCl 2.020 2.071 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
PF phosphorus monofluoride rPF 1.593 1.644 0.051
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.849 0.051
SiH2Cl2 dichlorosilane rSiCl 2.033 2.083 0.050
CBr4 Carbon tetrabromide rCBr 1.942 1.992 0.050
189 molecules.