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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
LiOH lithium hydroxide rOH 0.969 2.561 1.592
HBO Boron hydride oxide rBO 1.200 2.395 1.195
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.545 1.115
Ne2 Neon dimer rNeNe 3.100 2.477 -0.623
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.788 0.573
C4H6O2 2,3-Butanedione rCH 1.114 1.566 0.452
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
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.788 0.381
C4H8O2 1,3-Dioxane rCH 1.095 1.425 0.330
Be2 Beryllium diatomic rBeBe 2.460 2.151 -0.309
C2H5NO3 Nitric acid, ethyl ester rCC 1.528 1.789 0.261
B2 Boron diatomic rBB 1.590 1.383 -0.207
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
He2+ helium dimer cation rHeHe 1.081 1.271 0.190
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
ClF+ clorine monofluoride cation rFCl 1.448 1.606 0.158
Si2 Silicon diatomic rSiSi 2.246 2.088 -0.158
ClNO2 Nitryl chloride rNCl 1.840 1.995 0.155
CaCl calcium monochloride rClCa 2.437 2.583 0.146
ClS2 Sulfur chloride rSCl 2.071 2.211 0.140
ClFO3 Perchloryl fluoride rFCl 1.598 1.736 0.138
CaH Calcium monohydride rHCa 2.003 2.140 0.138
S2Cl2 Disulfur dichloride rSCl 2.057 2.185 0.128
SOCl2 thionyl chloride rSCl 2.076 2.203 0.127
N2O3 Dinitrogen trioxide rNN 1.864 1.982 0.118
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.103 -0.112
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 0.104
BrF5 bromine pentafluoride rFBr 1.689 1.793 0.104
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.898 0.095
H2SO4 Sulfuric acid rSO 1.574 1.668 0.094
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.875 0.094
AlN Aluminum nitride rNAl 1.786 1.693 -0.093
Na2+ sodium dimer cation rNaNa 3.540 3.633 0.093
OClO Chlorine dioxide rClO 1.470 1.562 0.092
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
H2+ Hydrogen cation rHH 1.052 1.142 0.090
BrF3 Bromine trifluoride rFBr 1.721 1.810 0.089
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
SCl2 Sulfur dichloride rSCl 2.014 2.100 0.086
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.499 0.085
CaF Calcuium monofluoride rFCa 1.967 2.052 0.085
CH3NO3 Methyl nitrate rNO 1.402 1.487 0.085
PCl5 Phosphorus pentachloride rPCl 2.020 2.104 0.084
CHF2Cl difluorochloromethane rCCl 1.747 1.830 0.083
Cl3PO Phosphoryl chloride rPCl 1.989 2.071 0.082
KCl Potassium Chloride rKCl 2.667 2.748 0.081
BrCl Bromine monochloride rClBr 2.136 2.217 0.081
SF4 Sulfur tetrafluoride rSF 1.545 1.626 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.080
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.870 0.080
PCl3 Phosphorus trichloride rPCl 2.043 2.122 0.079
FNO3 Fluorine nitrate rNO 1.507 1.586 0.079
CH3COCl Acetyl Chloride rCCl 1.798 1.876 0.078
Cl2O Dichlorine monoxide rClO 1.696 1.774 0.078
CuF Copper monofluoride rCuF 1.745 1.667 -0.078
MgOH magnesium hydroxide rMgO 1.767 1.845 0.078
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 1.474 0.076
CCl2 dichloromethylene rCCl 1.711 1.787 0.076
S8 Octasulfur rSS 2.059 2.135 0.076
SSO Disulfur monoxide rSS 1.884 1.960 0.075
HOCl hypochlorous acid rClO 1.691 1.766 0.075
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.874 0.075
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.871 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
HOBr Hypobromous acid rBrO 1.834 1.905 0.071
Br2 Bromine diatomic rBrBr 2.281 2.352 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
H2S2 HSSH rSS 2.056 2.127 0.070
CF2Cl2 difluorodichloromethane rCCl 1.744 1.814 0.070
CH2FCl fluorochloromethane rCCl 1.762 1.832 0.070
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.834 0.068
SF6 Sulfur Hexafluoride rSF 1.561 1.629 0.068
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.847 0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.067
ClF Chlorine monofluoride rFCl 1.628 1.695 0.067
P2H4 H2PPH2 rPP 2.219 2.285 0.066
NCl nitrogen monochloride rNCl 1.611 1.676 0.065
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.141 0.065
C2H6O2S Dimethyl sulfone rCS 1.777 1.842 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
C2H5Br Ethyl bromide rCBr 1.950 2.014 0.064
SiCl Clorosilylidyne rSiCl 2.061 2.126 0.064
PCl phosphorus chloride rPCl 2.018 2.082 0.064
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.831 0.064
SF2 sulfur difluoride rSF 1.587 1.652 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
CCl carbon monochloride rCCl 1.649 1.713 0.064
SO Sulfur monoxide rSO 1.481 1.544 0.063
HNO3 Nitric acid rNO 1.406 1.469 0.063
PO- phosphorus monoxide anion rOP 1.540 1.602 0.062
SO3 Sulfur trioxide rSO 1.418 1.480 0.062
NaOH sodium hydroxide rNaO 1.950 2.012 0.062
GeCl2 Germanium dichloride rClGe 2.186 2.248 0.062
AlCl Aluminum monochloride rAlCl 2.130 2.192 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.813 0.061
PF+ phosphorus monofluoride cation rFP 1.500 1.561 0.060
HPO HPO rPH 1.433 1.493 0.060
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.876 0.060
C2H6O2S Dimethyl sulfone rSO 1.431 1.490 0.059
SeS Selenium monosulfide rSSe 2.037 2.096 0.059
SiCl2 Dichlorosilylene rSiCl 2.076 2.135 0.059
SO2 Sulfur dioxide rSO 1.432 1.491 0.059
CH3CH2Cl Ethyl chloride rCCl 1.789 1.847 0.059
NaK Sodium Potassium rNaK 3.589 3.531 -0.058
SSO Disulfur monoxide rSO 1.456 1.514 0.058
HNO2 Nitrous acid rNO 1.442 1.500 0.058
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.861 0.057
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.856 0.057
HN3 hydrogen azide rNH 0.975 1.032 0.057
PF5 Phosphorus pentafluoride rPF 1.534 1.591 0.057
C6H5Cl chlorobenzene rCCl 1.725 1.782 0.057
KH Potassium hydride rHK 2.243 2.299 0.057
BrF Bromine monofluoride rFBr 1.759 1.815 0.056
PF3 Phosphorus trifluoride rPF 1.561 1.617 0.056
CH3Br methyl bromide rCBr 1.934 1.990 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
CCl2O Phosgene rCCl 1.737 1.793 0.056
NF3 Nitrogen trifluoride rNF 1.365 1.420 0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.056
CO Carbon monoxide rCO 1.206 1.150 -0.055
CO Carbon monoxide rCO 1.206 1.150 -0.055
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.874 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
MgCl magnesium monochloride rMgCl 2.199 2.254 0.055
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.849 0.055
SiHCl3 Trichlorosilane rSiCl 2.020 2.074 0.054
SeO Selenium monoxide rSeO 1.639 1.694 0.054
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.764 0.054
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
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.846 0.053
CH3CH2SH ethanethiol rCS 1.820 1.873 0.053
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.828 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
S2Cl2 Disulfur dichloride rSS 1.931 1.982 0.051
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.841 0.051
C4H6 1-Methylcyclopropene rCC 1.476 1.526 0.050
CH2Br2 dibromomethane rCBr 1.925 1.975 0.050
162 molecules.