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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 TPSSh/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.483 5.403
C12H8 biphenylene rCC 1.428 6.247 4.819
C3H6O 2-Propen-1-ol rCH 1.078 5.254 4.176
C6H5CN phenyl cyanide rCC 1.397 5.397 3.999
C3H6O 2-Propen-1-ol rCH 1.078 4.803 3.725
C12H8 biphenylene rCC 1.370 4.804 3.434
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.316 2.806
C3H6O 2-Propen-1-ol rCC 1.337 4.125 2.788
C3H6O 2-Propen-1-ol rCC 1.337 4.068 2.731
C3H6O 2-Propen-1-ol rCH 1.096 3.504 2.408
C5H8 Ethenylcyclopropane rCC 1.475 3.788 2.313
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.262 2.169
C3H6O 2-Propen-1-ol rCH 1.102 3.221 2.119
C12H8 biphenylene rCC 1.372 3.435 2.063
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.480 1.948
H2SO4 Sulfuric acid rOH 0.970 2.883 1.913
C4H8S Thiophene, tetrahydro- rCC 1.532 3.312 1.780
C3H6O 2-Propen-1-ol rCC 1.502 3.221 1.719
C3H6O 2-Propen-1-ol rCH 1.096 2.753 1.657
C3H6O 2-Propen-1-ol rCC 1.502 3.146 1.644
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.688 1.562
C3H6O 2-Propen-1-ol rCH 1.102 2.634 1.532
C3H6O 2-Propen-1-ol rCH 1.092 2.594 1.502
C5H8O Cyclopentanone rCO 1.215 2.693 1.478
CHCCH2CH3 1-Butyne rCC 1.217 2.679 1.462
C3H6O 2-Propen-1-ol rCH 1.092 2.508 1.416
C6H5CN phenyl cyanide rCC 1.388 2.802 1.414
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.516 1.401
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.434 1.317
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.055 1.231
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.249 1.178
C3H6O 2-Propen-1-ol rCO 1.428 2.516 1.088
C3H6O 2-Propen-1-ol rCO 1.428 2.513 1.085
C6H5CN phenyl cyanide rHC 1.080 2.158 1.078
C6H5CN phenyl cyanide rHC 1.082 2.159 1.076
C6H5CN phenyl cyanide rCC 1.451 2.437 0.986
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.802 0.978
C5H8O Cyclopentanone rCC 1.504 2.451 0.947
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.368 0.938
H2ONH3 Water Ammonia Dimer rNH 2.983 2.050 -0.933
C5H8O Cyclopentanone rCC 1.557 2.453 0.896
C3H6O 2-Propen-1-ol rCH 1.091 1.856 0.765
C3H6O 2-Propen-1-ol rCH 1.091 1.848 0.757
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.182 0.736
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.183 0.691
Na2Cl2 Disodium dichloride rNaCl 2.584 3.247 0.663
ONNO NO dimer rNN 2.236 1.597 -0.639
CHCCH2CH3 1-Butyne rCC 1.544 2.172 0.628
C12H8 biphenylene rCC 1.524 2.076 0.552
C3H6O 2-Propen-1-ol rOH 0.960 1.503 0.543
C3H6O 2-Propen-1-ol rOH 0.960 1.502 0.542
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
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.475 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
AsH3 Arsine rHAs 1.511 1.917 0.406
C4H6O2 2,3-Butanedione rCH 1.114 1.493 0.379
C4H8S Thiophene, tetrahydro- rCS 1.835 2.167 0.332
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CaF Calcuium monofluoride rFCa 1.967 2.280 0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.404 0.309
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
C6H5CN phenyl cyanide rCN 1.158 1.407 0.249
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.639 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.577 -0.200
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
K2 Potassium dimer rKK 3.905 4.091 0.186
Al2 Aluminum diatomic rAlAl 2.701 2.516 -0.185
C4H4N2O2 Uracil rHN 0.836 1.011 0.175
C5H8 Ethenylcyclopropane rCC 1.334 1.500 0.166
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.545 -0.157
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
Cu2 Copper dimer rCuCu 2.220 2.075 -0.145
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H4N2O2 Uracil rHN 0.877 1.015 0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.387 -0.134
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.132
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.128
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaCl calcium monochloride rClCa 2.437 2.553 0.117
PF3 Phosphorus trifluoride rPF 1.561 1.678 0.117
CaH Calcium monohydride rHCa 2.003 2.118 0.115
NO3 Nitrogen trioxide rNO 1.238 1.351 0.113
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
Ne2 Neon dimer rNeNe 3.100 2.988 -0.112
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.427 0.099
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.282 -0.098
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.172 0.093
NO3 Nitrogen trioxide rNO 1.238 1.331 0.093
NaLi lithium sodium rLiNa 2.889 2.981 0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
Si2 Silicon diatomic rSiSi 2.246 2.158 -0.088
CaOH Calcium monohydroxide rOCa 1.976 2.064 0.088
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
CuO Copper Monoxide rCuO 1.724 1.637 -0.087
BC boron monocarbide rBC 1.491 1.407 -0.084
S8 Octasulfur rSS 2.059 1.975 -0.084
ClFO3 Perchloryl fluoride rFCl 1.598 1.681 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
ClNO2 Nitryl chloride rNCl 1.840 1.918 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
C2 Carbon diatomic rCC 1.243 1.316 0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CuF Copper monofluoride rCuF 1.745 1.672 -0.073
HOCO+ Hydrocarboxyl cation rCO 1.140 1.210 0.070
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.834 0.069
KCl Potassium Chloride rKCl 2.667 2.731 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
C4H10O Ethoxy ethane rCO 1.411 1.473 0.062
PCl3 Phosphorus trichloride rPCl 2.043 1.982 -0.061
NCl nitrogen monochloride rNCl 1.611 1.672 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
FO2 Dioxygen monofluoride rFO 1.649 1.593 -0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.056
LiCl- lithium chloride anion rLiCl 2.180 2.125 -0.055
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
C2Cl4 Tetrachloroethylene rCC 1.354 1.408 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.324 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
PCl5 Phosphorus pentachloride rPCl 2.214 2.162 -0.052
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.205 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.831 0.050
161 molecules.