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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.383 0.953
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 2.307 0.747
C4H6O2 2,3-Butanedione rCH 1.114 1.567 0.453
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.537 0.424
Al2 Aluminum diatomic rAlAl 2.701 3.115 0.414
C4H8O2 1,3-Dioxane rCH 1.095 1.424 0.329
Ne2 Neon dimer rNeNe 3.100 2.822 -0.278
B2 Boron diatomic rBB 1.590 1.371 -0.219
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530 1.355 -0.175
Si2 Silicon diatomic rSiSi 2.246 2.082 -0.164
ClNO2 Nitryl chloride rNCl 1.840 1.985 0.145
ClF+ clorine monofluoride cation rFCl 1.448 1.585 0.137
ClFO3 Perchloryl fluoride rFCl 1.598 1.733 0.135
N2O4 Dinitrogen tetroxide rNN 1.782 1.909 0.127
N2O3 Dinitrogen trioxide rNN 1.864 1.988 0.124
ClS2 Sulfur chloride rSCl 2.071 2.184 0.113
S2Cl2 Disulfur dichloride rSCl 2.057 2.165 0.108
SOCl2 thionyl chloride rSCl 2.076 2.181 0.105
He2+ helium dimer cation rHeHe 1.081 1.183 0.103
Na2+ sodium dimer cation rNaNa 3.540 3.641 0.101
AlN Aluminum nitride rNAl 1.786 1.689 -0.097
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.510 0.096
CH3ONO Methyl nitrite rNO 1.398 1.493 0.095
FNO3 Fluorine nitrate rNO 1.507 1.602 0.095
CH3NO3 Methyl nitrate rNO 1.402 1.497 0.095
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.893 0.090
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.870 0.089
H2+ Hydrogen cation rHH 1.052 1.136 0.084
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.490 0.083
ClNO Nitrosyl chloride rNCl 1.975 2.057 0.082
ClF3 Chlorine trifluoride rFCl 1.597 1.678 0.082
BrF5 bromine pentafluoride rFBr 1.689 1.770 0.081
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.867 0.077
H2SO4 Sulfuric acid rSO 1.574 1.649 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.074
Cl3PO Phosphoryl chloride rPCl 1.989 2.062 0.073
CH3COCl Acetyl Chloride rCCl 1.798 1.871 0.073
HNO2 Nitrous acid rNO 1.442 1.513 0.071
PCl5 Phosphorus pentachloride rPCl 2.020 2.091 0.071
HNO3 Nitric acid rNO 1.406 1.477 0.071
C2 Carbon diatomic rCC 1.243 1.313 0.070
BrF3 Bromine trifluoride rFBr 1.721 1.790 0.069
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.882 0.069
PCl3 Phosphorus trichloride rPCl 2.043 2.112 0.069
FNO Nitrosyl fluoride rNF 1.512 1.581 0.069
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.867 0.069
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
CO Carbon monoxide rCO 1.206 1.138 -0.068
CO Carbon monoxide rCO 1.206 1.138 -0.068
Br2 Bromine diatomic rBrBr 2.281 2.348 0.067
CHF2Cl difluorochloromethane rCCl 1.747 1.814 0.067
SCl2 Sulfur dichloride rSCl 2.014 2.081 0.067
OClO Chlorine dioxide rClO 1.470 1.536 0.066
BrCl Bromine monochloride rClBr 2.136 2.202 0.066
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.864 0.065
SF4 Sulfur tetrafluoride rSF 1.646 1.711 0.065
Cl2+ chlorine diatomic cation rClCl 1.892 1.957 0.065
SF4 Sulfur tetrafluoride rSF 1.545 1.610 0.065
B2 Boron diatomic rBB 1.590 1.528 -0.062
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.828 0.062
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.842 0.062
CF2Cl2 difluorodichloromethane rCCl 1.744 1.805 0.061
ClFO3 Perchloryl fluoride rClO 1.400 1.460 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.060
Cl2O Dichlorine monoxide rClO 1.696 1.756 0.060
C2H5Br Ethyl bromide rCBr 1.950 2.010 0.060
BrF5 bromine pentafluoride rFBr 1.774 1.834 0.060
CF3Br Bromotrifluoromethane rCBr 1.923 1.983 0.059
SF6 Sulfur Hexafluoride rSF 1.561 1.620 0.059
AlCl Aluminum monochloride rAlCl 2.130 2.189 0.059
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
Si2 Silicon diatomic rSiSi 2.246 2.187 -0.059
S8 Octasulfur rSS 2.059 2.117 0.058
SCl sulfur monochloride rSCl 1.975 2.033 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
P2H4 H2PPH2 rPP 2.219 2.277 0.058
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.825 0.058
BrF3 Bromine trifluoride rFBr 1.810 1.867 0.057
CBrCl3 Methane, bromotrichloro- rCBr 1.944 2.001 0.057
HOCl hypochlorous acid rClO 1.691 1.747 0.056
C2H6O2S Dimethyl sulfone rCS 1.777 1.833 0.056
H2S2 HSSH rSS 2.056 2.112 0.056
HPO HPO rPH 1.433 1.489 0.056
CH2FCl fluorochloromethane rCCl 1.762 1.818 0.056
Se2 Selenium diatomic rSeSe 2.166 2.221 0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
SF2 sulfur difluoride rSF 1.587 1.642 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
F3NO Nitrogen trifluoride oxide rNF 1.431 1.486 0.055
CH3CH2Cl Ethyl chloride rCCl 1.789 1.843 0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.054
SiCl Clorosilylidyne rSiCl 2.061 2.115 0.054
CCl2 dichloromethylene rCCl 1.711 1.765 0.053
NF3 Nitrogen trifluoride rNF 1.365 1.418 0.053
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.091 0.053
PF3 Phosphorus trifluoride rPF 1.561 1.614 0.053
SiCl2 Dichlorosilylene rSiCl 2.076 2.128 0.052
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.868 0.052
ClF Chlorine monofluoride rFCl 1.628 1.680 0.052
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.851 0.052
CH3OCl methyl hypochlorite rCO 1.389 1.441 0.052
CH3Br methyl bromide rCBr 1.934 1.986 0.052
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.846 0.052
SiHCl3 Trichlorosilane rSiCl 2.020 2.072 0.052
GeCl2 Germanium dichloride rClGe 2.186 2.237 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
S2 Sulfur diatomic rSS 1.889 1.940 0.051
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.827 0.051
N2F2 (Z)-Difluorodiazene rNF 1.384 1.434 0.050
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.843 0.050
113 molecules.