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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 PBEPBEultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.263 4.835
C6H8 1,3-Cyclohexadiene rCC 1.521 3.415 1.894
CH2CHCH2CH3 1-Butene rCH 1.095 2.798 1.703
C12H8 biphenylene rCC 1.370 2.906 1.536
C6H8 1,3-Cyclohexadiene rCH 1.090 2.483 1.393
CH2CHCH2CH3 1-Butene rCC 1.493 2.863 1.370
C6H8 1,3-Cyclohexadiene rCH 1.100 2.254 1.154
C6H6 Fulvene rCH 1.130 2.281 1.151
C12H8 biphenylene rCC 1.372 2.463 1.091
H2ONH3 Water Ammonia Dimer rNH 2.983 1.897 -1.086
H2ONH3 Water Ammonia Dimer rNH 2.983 1.899 -1.084
C6H6 Fulvene rCH 1.080 2.143 1.063
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.376 0.946
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.179 0.767
C6H8 1,3-Cyclohexadiene rCC 1.466 2.215 0.749
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.088 0.676
C6H8 1,3-Cyclohexadiene rCC 1.536 1.096 -0.440
CH2CHCH2CH3 1-Butene rCC 1.536 1.101 -0.435
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
CH3OC2H5 Ethane, methoxy- rCH 1.097 1.421 0.324
Be2 Beryllium diatomic rBeBe 2.460 2.163 -0.297
C6H8 1,3-Cyclohexadiene rCC 1.349 1.096 -0.253
CH2CHCH2CH3 1-Butene rCC 1.342 1.103 -0.239
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CaH Calcium monohydride rHCa 2.003 2.134 0.132
C6H6 Fulvene rCC 1.349 1.477 0.128
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.414 -0.126
C6H6 Fulvene rCC 1.355 1.476 0.121
C6H6 Fulvene rCC 1.476 1.355 -0.121
Ne2+ Neon dimer cation rNeNe 1.765 1.878 0.113
ClNO2 Nitryl chloride rNCl 1.840 1.953 0.113
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
C6H6 Fulvene rCC 1.470 1.365 -0.105
CuO Copper Monoxide rCuO 1.724 1.625 -0.099
K2 Potassium dimer rKK 3.905 4.002 0.097
C12H8 biphenylene rCC 1.524 1.431 -0.093
ClS2 Sulfur chloride rSCl 2.071 2.161 0.090
ClS2 Sulfur chloride rSCl 2.071 2.161 0.090
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.117 0.087
S2Cl2 Disulfur dichloride rSCl 2.057 2.141 0.084
CuF Copper monofluoride rCuF 1.745 1.661 -0.084
SOCl2 thionyl chloride rSCl 2.076 2.159 0.083
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.081
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
Li2 Lithium diatomic rLiLi 2.673 2.751 0.078
Li2 Lithium diatomic rLiLi 2.673 2.751 0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
H2SO4 Sulfuric acid rSO 1.574 1.650 0.076
H2SO4 Sulfuric acid rSO 1.574 1.650 0.076
MgOH magnesium hydroxide rMgO 1.767 1.840 0.073
BrF3 Bromine trifluoride rFBr 1.721 1.792 0.071
OClO Chlorine dioxide rClO 1.470 1.541 0.071
OClO Chlorine dioxide rClO 1.470 1.541 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
BrF3 Bromine trifluoride rFBr 1.721 1.791 0.070
ClFO3 Perchloryl fluoride rClO 1.400 1.469 0.069
ClFO3 Perchloryl fluoride rClO 1.400 1.469 0.069
N2O3 Dinitrogen trioxide rNN 1.864 1.933 0.069
SF4 Sulfur tetrafluoride rSF 1.545 1.614 0.069
SF4 Sulfur tetrafluoride rSF 1.545 1.614 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
N2O4 Dinitrogen tetroxide rNN 1.782 1.846 0.064
F2SO Thionyl Fluoride rFS 1.585 1.647 0.062
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.842 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
HCO Formyl radical rCH 1.080 1.139 0.059
Si2 Silicon diatomic rSiSi 2.246 2.305 0.059
KCl Potassium Chloride rKCl 2.667 2.726 0.059
CHF2Cl difluorochloromethane rCCl 1.747 1.806 0.059
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.861 0.058
CuCl Copper monochloride rCuCl 2.051 1.993 -0.058
HPO HPO rPH 1.433 1.490 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
CH3NO3 Methyl nitrate rNO 1.402 1.458 0.056
CH3NO3 Methyl nitrate rNO 1.402 1.458 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.045 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.045 0.056
HPO HPO rPH 1.433 1.489 0.056
NaOH sodium hydroxide rNaO 1.950 2.005 0.055
HN3 hydrogen azide rNH 0.975 1.030 0.055
SF6 Sulfur Hexafluoride rSF 1.561 1.616 0.055
PCl5 Phosphorus pentachloride rPCl 2.020 2.075 0.055
PCl5 Phosphorus pentachloride rPCl 2.020 2.075 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.525 -0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
SO3 Sulfur trioxide rSO 1.418 1.472 0.054
SO3 Sulfur trioxide rSO 1.418 1.471 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SSO Disulfur monoxide rSS 1.884 1.937 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
SSO Disulfur monoxide rSS 1.884 1.937 0.053
CCl2 dichloromethylene rCCl 1.711 1.764 0.053
CCl2 dichloromethylene rCCl 1.711 1.764 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
PCl3 Phosphorus trichloride rPCl 2.043 2.095 0.052
PCl3 Phosphorus trichloride rPCl 2.043 2.095 0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
C2H6O2S Dimethyl sulfone rSO 1.431 1.483 0.052
C2H6O2S Dimethyl sulfone rSO 1.431 1.483 0.052
Cl2O Dichlorine monoxide rClO 1.696 1.747 0.052
Cl2O Dichlorine monoxide rClO 1.696 1.747 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.465 0.051
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
SF2 sulfur difluoride rSF 1.587 1.638 0.051
SF2 sulfur difluoride rSF 1.587 1.638 0.051
F3PO Phosphoryl fluoride rPF 1.524 1.575 0.051
F3PO Phosphoryl fluoride rPF 1.524 1.574 0.050
122 molecules.