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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 G3B3

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.244 4.816
Be2 Beryllium diatomic rBeBe 2.460 4.460 2.000
C6H8 1,3-Cyclohexadiene rCC 1.521 3.398 1.877
C12H8 biphenylene rCC 1.370 2.888 1.518
C6H8 1,3-Cyclohexadiene rCH 1.090 2.456 1.366
C6H8 1,3-Cyclohexadiene rCH 1.100 2.247 1.147
C12H8 biphenylene rCC 1.372 2.451 1.079
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.802 0.978
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.365 0.935
H2ONH3 Water Ammonia Dimer rNH 2.983 2.055 -0.928
Be2 Beryllium diatomic rBeBe 2.460 1.559 -0.901
C6H8 1,3-Cyclohexadiene rCC 1.466 2.205 0.739
ONNO NO dimer rNN 2.236 1.592 -0.644
C6H8 1,3-Cyclohexadiene rCC 1.536 1.088 -0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
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 3.065 0.364
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
Mg2 Magnesium diatomic rMgMg 3.891 4.185 0.294
C6H8 1,3-Cyclohexadiene rCC 1.349 1.088 -0.261
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
C4H4N2O2 Uracil rHN 0.836 1.010 0.174
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
C4H4N2O2 Uracil rHN 0.877 1.014 0.137
BrF3 Bromine trifluoride rFBr 1.721 1.854 0.133
C4H4N2O2 Uracil rHC 0.957 1.086 0.129
K2 Potassium dimer rKK 3.905 4.021 0.116
Ne2 Neon dimer rNeNe 3.100 2.988 -0.112
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
C12H8 biphenylene rCC 1.524 1.427 -0.097
CO Carbon monoxide rCO 1.128 1.211 0.083
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
SCl sulfur monochloride rSCl 1.975 2.053 0.077
C2H2O4 Oxalic Acid rCC 1.544 1.468 -0.076
SO Sulfur monoxide rSO 1.481 1.557 0.076
SO Sulfur monoxide rSO 1.481 1.557 0.076
ClS2 Sulfur chloride rSCl 2.071 2.146 0.075
C12H8 biphenylene rCC 1.432 1.504 0.072
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
SOCl2 thionyl chloride rSCl 2.076 2.147 0.071
BC boron monocarbide rBC 1.491 1.421 -0.071
C2 Carbon diatomic rCC 1.243 1.311 0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
KF Potassium Fluoride rKF 2.171 2.106 -0.066
S2Cl2 Disulfur dichloride rSCl 2.057 2.121 0.064
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.844 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.864 0.061
PBr3 Phosphorus tribromide rPBr 2.220 2.279 0.058
CaF Calcuium monofluoride rFCa 1.967 1.910 -0.057
BrCl Bromine monochloride rClBr 2.136 2.193 0.057
BN boron nitride rBN 1.325 1.268 -0.057
SO Sulfur monoxide rOS 1.500 1.557 0.057
SO Sulfur monoxide rOS 1.500 1.557 0.057
GeCl Germanium monochloride rClGe 2.164 2.219 0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
H2SO4 Sulfuric acid rSO 1.574 1.628 0.054
BN boron nitride rBN 1.325 1.271 -0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.454 0.054
OClO Chlorine dioxide rClO 1.470 1.523 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.527 -0.053
MgOH magnesium hydroxide rMgO 1.767 1.820 0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
Br2 Bromine diatomic rBrBr 2.281 2.333 0.052
S2Cl2 Disulfur dichloride rSS 1.931 1.982 0.051
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
PCl5 Phosphorus pentachloride rPCl 2.020 2.070 0.050
78 molecules.