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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=FULL/6-31G*

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 6.234 4.806
C3H6O 2-Propen-1-ol rCH 1.078 5.236 4.158
C6H5CN phenyl cyanide rCC 1.397 5.382 3.984
C3H6O 2-Propen-1-ol rCH 1.078 4.786 3.708
C12H8 biphenylene rCC 1.370 4.792 3.422
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.296 2.786
C3H6O 2-Propen-1-ol rCC 1.337 4.117 2.780
C3H6O 2-Propen-1-ol rCC 1.337 4.064 2.727
C3H6O 2-Propen-1-ol rCH 1.096 3.488 2.392
C5H8 Ethenylcyclopropane rCC 1.475 3.771 2.296
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.258 2.165
C3H6O 2-Propen-1-ol rCH 1.102 3.213 2.111
C12H8 biphenylene rCC 1.372 3.430 2.058
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.462 1.930
H2SO4 Sulfuric acid rOH 0.970 2.864 1.894
C4H8S Thiophene, tetrahydro- rCC 1.532 3.294 1.762
C3H6O 2-Propen-1-ol rCC 1.502 3.213 1.711
C3H6O 2-Propen-1-ol rCH 1.096 2.739 1.643
C3H6O 2-Propen-1-ol rCC 1.502 3.141 1.639
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.679 1.553
C3H6O 2-Propen-1-ol rCH 1.102 2.620 1.518
C3H6O 2-Propen-1-ol rCH 1.092 2.596 1.504
C5H8O Cyclopentanone rCO 1.215 2.688 1.473
CHCCH2CH3 1-Butyne rCC 1.217 2.677 1.460
C3H6O 2-Propen-1-ol rCH 1.092 2.511 1.419
C6H5CN phenyl cyanide rCC 1.388 2.793 1.405
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.501 1.386
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.420 1.303
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.057 1.233
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.246 1.175
C3H6O 2-Propen-1-ol rCO 1.428 2.509 1.081
C6H5CN phenyl cyanide rHC 1.080 2.156 1.076
C3H6O 2-Propen-1-ol rCO 1.428 2.503 1.075
C6H5CN phenyl cyanide rHC 1.082 2.154 1.072
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.803 0.979
C6H5CN phenyl cyanide rCC 1.451 2.429 0.978
C5H8O Cyclopentanone rCC 1.504 2.446 0.942
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.350 0.920
H2ONH3 Water Ammonia Dimer rNH 2.983 2.070 -0.913
C5H8O Cyclopentanone rCC 1.557 2.440 0.883
C3H6O 2-Propen-1-ol rCH 1.091 1.853 0.762
C3H6O 2-Propen-1-ol rCH 1.091 1.846 0.755
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.170 0.724
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.172 0.680
Na2Cl2 Disodium dichloride rNaCl 2.584 3.256 0.672
ONNO NO dimer rNN 2.236 1.566 -0.670
CHCCH2CH3 1-Butyne rCC 1.544 2.166 0.622
C12H8 biphenylene rCC 1.524 2.076 0.552
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
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 1.542 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.469 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
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 1.491 0.377
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
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 1.400 0.305
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 1.400 0.242
B2 Boron diatomic rBB 1.590 1.373 -0.217
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
Al2 Aluminum diatomic rAlAl 2.701 2.508 -0.193
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
Al2 Aluminum diatomic rAlAl 2.701 2.883 0.182
C4H4N2O2 Uracil rHN 0.836 1.010 0.174
K2 Potassium dimer rKK 3.905 4.075 0.170
C5H8 Ethenylcyclopropane rCC 1.334 1.499 0.165
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
B2 Boron diatomic rBB 1.590 1.442 -0.148
NO3 Nitrogen trioxide rNO 1.238 1.378 0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.137
C4H4N2O2 Uracil rHN 0.877 1.013 0.136
CaH Calcium monohydride rHCa 2.003 2.138 0.136
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.127
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
NO3 Nitrogen trioxide rNO 1.238 1.361 0.123
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CP Carbon monophosphide rCP 1.562 1.678 0.116
Ne2 Neon dimer rNeNe 3.100 2.986 -0.114
PF3 Phosphorus trifluoride rPF 1.561 1.674 0.113
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C2F4 Tetrafluoroethylene rCF 1.319 1.425 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 1.283 -0.097
BH3NH3 borane ammonia rBN 1.645 1.549 -0.096
CaOH Calcium monohydroxide rOCa 1.976 2.072 0.096
Cu2 Copper dimer rCuCu 2.220 2.127 -0.093
B2 Boron diatomic rBB 1.590 1.499 -0.091
Na2 Sodium diatomic rNaNa 3.079 3.170 0.091
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
FNO Nitrosyl fluoride rNF 1.512 1.425 -0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
NaLi lithium sodium rLiNa 2.889 2.975 0.086
KCl Potassium Chloride rKCl 2.667 2.751 0.084
BC boron monocarbide rBC 1.491 1.408 -0.083
AlN Aluminum nitride rNAl 1.786 1.704 -0.083
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
C3H4O Cyclopropanone rCO 1.191 1.271 0.080
C12H8 biphenylene rCC 1.432 1.511 0.079
KH Potassium hydride rHK 2.243 2.321 0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
FO2 Dioxygen monofluoride rFO 1.649 1.572 -0.077
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
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.422 -0.070
C2 Carbon diatomic rCC 1.243 1.312 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.795 -0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
PCl5 Phosphorus pentachloride rPCl 2.214 2.150 -0.064
BH3NH3 borane ammonia rHN 1.010 0.948 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
NCl nitrogen monochloride rNCl 1.611 1.670 0.059
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
CuF Copper monofluoride rCuF 1.745 1.686 -0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
ClFO3 Perchloryl fluoride rFCl 1.598 1.656 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.707 -0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
Br2 Bromine diatomic rBrBr 2.281 2.336 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
LiCl- lithium chloride anion rLiCl 2.180 2.126 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.323 -0.054
KBr Potassium Bromide rKBr 2.821 2.874 0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
BO2 Boron dioxide rBO 1.265 1.213 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
CO Carbon monoxide rCO 1.128 1.180 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
BN boron nitride rBN 1.325 1.274 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
C5H10 2-Pentene, (E)- rCC 1.576 1.526 -0.050
162 molecules.