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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 PBEPBE/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.365 0.935
Ne2 Neon dimer rNeNe 3.100 2.638 -0.462
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Al2 Aluminum diatomic rAlAl 2.701 3.107 0.406
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
C4H8O2 1,3-Dioxane rCH 1.095 1.414 0.319
B2 Boron diatomic rBB 1.590 1.374 -0.216
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
ClF+ clorine monofluoride cation rFCl 1.448 1.597 0.149
ClFO3 Perchloryl fluoride rFCl 1.598 1.744 0.146
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
Na2+ sodium dimer cation rNaNa 3.540 3.657 0.117
ClS2 Sulfur chloride rSCl 2.071 2.188 0.117
S2Cl2 Disulfur dichloride rSCl 2.057 2.165 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
BrF5 bromine pentafluoride rFBr 1.689 1.792 0.103
SOCl2 thionyl chloride rSCl 2.076 2.179 0.103
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
He2+ helium dimer cation rHeHe 1.081 1.181 0.101
ZnS Zinc sulfide rSZn 2.046 2.146 0.099
BrF3 Bromine trifluoride rFBr 1.721 1.812 0.091
ClNO Nitrosyl chloride rNCl 1.975 2.063 0.088
N2O3 Dinitrogen trioxide rNN 1.864 1.950 0.086
SO2F2 Sulfuryl fluoride rFS 1.530 1.614 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
N2O4 Dinitrogen tetroxide rNN 1.782 1.858 0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
OClO Chlorine dioxide rClO 1.470 1.543 0.074
MgOH magnesium hydroxide rMgO 1.767 1.841 0.074
H2+ Hydrogen cation rHH 1.052 1.125 0.073
SF4 Sulfur tetrafluoride rSF 1.545 1.617 0.072
H2SO4 Sulfuric acid rSO 1.574 1.645 0.071
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
Si2 Silicon diatomic rSiSi 2.246 2.178 -0.068
CH3NO3 Methyl nitrate rNO 1.402 1.470 0.068
Al2 Aluminum diatomic rAlAl 2.701 2.769 0.067
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.481 0.067
CO Carbon monoxide rCO 1.206 1.139 -0.067
CO Carbon monoxide rCO 1.206 1.139 -0.067
BrF5 bromine pentafluoride rFBr 1.774 1.841 0.067
ClF Chlorine monofluoride rFCl 1.628 1.694 0.066
SF4 Sulfur tetrafluoride rSF 1.646 1.712 0.066
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.845 0.064
ClFO3 Perchloryl fluoride rClO 1.400 1.464 0.064
Cl2+ chlorine diatomic cation rClCl 1.892 1.955 0.063
Cl2O Dichlorine monoxide rClO 1.696 1.758 0.063
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.866 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
SF2 sulfur difluoride rSF 1.587 1.649 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
SF6 Sulfur Hexafluoride rSF 1.561 1.622 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
BrF Bromine monofluoride rFBr 1.759 1.820 0.061
FNO3 Fluorine nitrate rNO 1.507 1.568 0.061
HCO Formyl radical rCH 1.080 1.140 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
HOCl hypochlorous acid rClO 1.691 1.750 0.059
HPO HPO rPH 1.433 1.492 0.059
Cl3PO Phosphoryl chloride rPCl 1.989 2.048 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
PCl3 Phosphorus trichloride rPCl 2.043 2.101 0.058
PCl5 Phosphorus pentachloride rPCl 2.020 2.078 0.058
BrCl Bromine monochloride rClBr 2.136 2.194 0.058
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.464 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
NaK Sodium Potassium rNaK 3.589 3.534 -0.055
CH3ONO Methyl nitrite rNO 1.398 1.453 0.055
NaOH sodium hydroxide rNaO 1.950 2.004 0.054
PF3 Phosphorus trifluoride rPF 1.561 1.615 0.054
CH3COCl Acetyl Chloride rCCl 1.798 1.852 0.054
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
SSO Disulfur monoxide rSS 1.884 1.938 0.054
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
SF Monosulfur monofluoride rSF 1.599 1.652 0.053
HOBr Hypobromous acid rBrO 1.834 1.887 0.053
S8 Octasulfur rSS 2.059 2.111 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
H2S2 HSSH rSS 2.056 2.108 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
F3PO Phosphoryl fluoride rPF 1.524 1.575 0.051
PF+ phosphorus monofluoride cation rFP 1.500 1.551 0.051
86 molecules.