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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 MP3/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.467 5.387
C12H8 biphenylene rCC 1.428 6.240 4.812
C3H6O 2-Propen-1-ol rCH 1.078 5.223 4.145
C6H5CN phenyl cyanide rCC 1.397 5.388 3.990
C3H6O 2-Propen-1-ol rCH 1.078 4.774 3.696
C12H8 biphenylene rCC 1.370 4.797 3.427
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.294 2.784
C3H6O 2-Propen-1-ol rCC 1.337 4.108 2.771
C3H6O 2-Propen-1-ol rCC 1.337 4.055 2.718
C3H6O 2-Propen-1-ol rCH 1.096 3.487 2.391
C5H8 Ethenylcyclopropane rCC 1.475 3.773 2.298
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.252 2.159
C3H6O 2-Propen-1-ol rCH 1.102 3.210 2.108
C12H8 biphenylene rCC 1.372 3.434 2.062
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.458 1.926
H2SO4 Sulfuric acid rOH 0.970 2.860 1.890
C4H8S Thiophene, tetrahydro- rCC 1.532 3.291 1.759
C3H6O 2-Propen-1-ol rCC 1.502 3.210 1.708
C3H6O 2-Propen-1-ol rCH 1.096 2.740 1.644
C3H6O 2-Propen-1-ol rCC 1.502 3.137 1.635
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.679 1.553
C3H6O 2-Propen-1-ol rCH 1.102 2.616 1.514
C3H6O 2-Propen-1-ol rCH 1.092 2.590 1.498
C5H8O Cyclopentanone rCO 1.215 2.681 1.466
CHCCH2CH3 1-Butyne rCC 1.217 2.680 1.463
C3H6O 2-Propen-1-ol rCH 1.092 2.504 1.412
C6H5CN phenyl cyanide rCC 1.388 2.795 1.407
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.241 1.170
C3H6O 2-Propen-1-ol rCO 1.428 2.510 1.082
C3H6O 2-Propen-1-ol rCO 1.428 2.503 1.075
C6H5CN phenyl cyanide rHC 1.080 2.152 1.071
C6H5CN phenyl cyanide rHC 1.082 2.150 1.067
C5H8 Cyclopentene rCH 1.085 2.150 1.065
C6H5CN phenyl cyanide rCC 1.451 2.430 0.979
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.803 0.979
C5H8O Cyclopentanone rCC 1.504 2.442 0.938
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
H2ONH3 Water Ammonia Dimer rNH 2.983 2.072 -0.911
C5H8O Cyclopentanone rCC 1.557 2.442 0.885
C5H8 Cyclopentene rCC 1.518 2.363 0.845
C3H6O 2-Propen-1-ol rCH 1.091 1.846 0.755
C3H6O 2-Propen-1-ol rCH 1.091 1.838 0.747
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C4H8S Thiophene, tetrahydro- rCH 1.117 1.835 0.718
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
Na2Cl2 Disodium dichloride rNaCl 2.584 3.259 0.675
ONNO NO dimer rNN 2.236 1.567 -0.669
CHCCH2CH3 1-Butyne rCC 1.544 2.160 0.616
C12H8 biphenylene rCC 1.524 2.079 0.555
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.253 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
AsH3 Arsine rHAs 1.511 1.916 0.405
C4H6O2 2,3-Butanedione rCH 1.114 1.492 0.378
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
CaF Calcuium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.527 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
C6H5CN phenyl cyanide rCN 1.158 1.401 0.243
B2F4 Diboron tetrafluoride rBB 1.720 1.502 -0.218
B2 Boron diatomic rBB 1.590 1.375 -0.215
C2H6O2S Dimethyl sulfone rSO 1.431 1.633 0.202
C2H6O2S Dimethyl sulfone rCS 1.777 1.576 -0.201
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
Al2 Aluminum diatomic rAlAl 2.701 2.888 0.187
K2 Potassium dimer rKK 3.905 4.075 0.170
C4H4N2O2 Uracil rHN 0.836 1.004 0.168
C5H8 Ethenylcyclopropane rCC 1.334 1.499 0.165
C5H8 Cyclopentene rCC 1.350 1.512 0.162
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.550 -0.152
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
B2 Boron diatomic rBB 1.590 1.443 -0.147
C4H4N2O2 Uracil rHC 0.931 1.076 0.145
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.007 0.130
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
ClOOCl Dichlorine dioxide rOCl 1.704 1.578 -0.127
CH3CH2O Ethoxy radical rCC 1.521 1.395 -0.126
NO3 Nitrogen trioxide rNO 1.238 1.362 0.124
B2F4 Diboron tetrafluoride rBF 1.317 1.440 0.123
C4H4N2O2 Uracil rHC 0.957 1.080 0.123
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CP Carbon monophosphide rCP 1.562 1.680 0.117
PF3 Phosphorus trifluoride rPF 1.561 1.675 0.114
Ne2 Neon dimer rNeNe 3.100 2.987 -0.113
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
CaH Calcium monohydride rHCa 2.003 2.108 0.106
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
NF3 Nitrogen trifluoride rNF 1.365 1.462 0.097
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.284 -0.096
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
CaOH Calcium monohydroxide rOCa 1.976 2.071 0.095
Cu2 Copper dimer rCuCu 2.220 2.128 -0.092
NaLi lithium sodium rLiNa 2.889 2.980 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
S8 Octasulfur rSS 2.059 1.973 -0.086
FNO Nitrosyl fluoride rNF 1.512 1.426 -0.086
Si2 Silicon diatomic rSiSi 2.246 2.162 -0.084
KCl Potassium Chloride rKCl 2.667 2.751 0.084
AlN Aluminum nitride rNAl 1.786 1.704 -0.082
Na2 Sodium diatomic rNaNa 3.079 3.161 0.082
BC boron monocarbide rBC 1.491 1.410 -0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C12H8 biphenylene rCC 1.432 1.512 0.080
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
FO2 Dioxygen monofluoride rFO 1.649 1.573 -0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.071
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.423 -0.069
N2O3 Dinitrogen trioxide rNN 1.864 1.796 -0.068
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
PCl5 Phosphorus pentachloride rPCl 2.214 2.150 -0.064
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
AlO Aluminum monoxide rAlO 1.618 1.679 0.061
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
ClFO3 Perchloryl fluoride rFCl 1.598 1.658 0.060
Br2 Bromine diatomic rBrBr 2.281 2.341 0.060
CuF Copper monofluoride rCuF 1.745 1.685 -0.060
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
GaO Gallium monoxide rOGa 1.743 1.801 0.058
HNO2 Nitrous acid rNO 1.442 1.384 -0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
Se2 Selenium diatomic rSeSe 2.166 2.222 0.056
KBr Potassium Bromide rKBr 2.821 2.877 0.056
KH Potassium hydride rHK 2.243 2.297 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
C4H10O Ethoxy ethane rCO 1.411 1.464 0.053
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
BrCl Bromine monochloride rClBr 2.136 2.188 0.052
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
BO2 Boron dioxide rBO 1.265 1.214 -0.051
BrO Bromine monoxide rOBr 1.718 1.769 0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
168 molecules.