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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.452 5.372
C12H8 biphenylene rCC 1.428 6.224 4.796
C3H6O 2-Propen-1-ol rCH 1.078 5.238 4.160
C6H5CN phenyl cyanide rCC 1.397 5.369 3.971
C3H6O 2-Propen-1-ol rCH 1.078 4.798 3.720
C12H8 biphenylene rCC 1.370 4.786 3.416
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.297 2.787
C3H6O 2-Propen-1-ol rCC 1.337 4.106 2.769
C3H6O 2-Propen-1-ol rCC 1.337 4.052 2.715
C3H6O 2-Propen-1-ol rCH 1.096 3.494 2.398
C5H8 Ethenylcyclopropane rCC 1.475 3.770 2.295
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.252 2.159
C3H6O 2-Propen-1-ol rCH 1.102 3.207 2.105
C12H8 biphenylene rCC 1.372 3.424 2.052
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.468 1.936
H2SO4 Sulfuric acid rOH 0.970 2.863 1.893
C4H8S Thiophene, tetrahydro- rCC 1.532 3.303 1.771
C3H6O 2-Propen-1-ol rCC 1.502 3.207 1.705
C3H6O 2-Propen-1-ol rCH 1.096 2.757 1.661
C3H6O 2-Propen-1-ol rCC 1.502 3.134 1.632
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.674 1.548
C3H6O 2-Propen-1-ol rCH 1.102 2.621 1.519
C3H6O 2-Propen-1-ol rCH 1.092 2.586 1.494
C5H8O Cyclopentanone rCO 1.215 2.685 1.470
CHCCH2CH3 1-Butyne rCC 1.217 2.665 1.448
C3H6O 2-Propen-1-ol rCH 1.092 2.498 1.406
C6H5CN phenyl cyanide rCC 1.388 2.788 1.401
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.509 1.394
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.429 1.312
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 2.507 1.079
C3H6O 2-Propen-1-ol rCO 1.428 2.501 1.073
C6H5CN phenyl cyanide rHC 1.080 2.150 1.070
C6H5CN phenyl cyanide rHC 1.082 2.150 1.068
C6H5CN phenyl cyanide rCC 1.451 2.425 0.974
C5H8O Cyclopentanone rCC 1.504 2.446 0.942
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.366 0.936
H2ONH3 Water Ammonia Dimer rNH 2.983 2.060 -0.923
C5H8O Cyclopentanone rCC 1.557 2.441 0.884
C3H6O 2-Propen-1-ol rCH 1.091 1.852 0.761
C3H6O 2-Propen-1-ol rCH 1.091 1.845 0.754
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.174 0.728
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.175 0.683
Na2Cl2 Disodium dichloride rNaCl 2.584 3.240 0.656
ONNO NO dimer rNN 2.236 1.595 -0.641
CHCCH2CH3 1-Butyne rCC 1.544 2.168 0.624
C12H8 biphenylene rCC 1.524 2.070 0.546
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
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 3.149 0.476
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.474 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
AsH3 Arsine rHAs 1.511 1.916 0.405
C4H6O2 2,3-Butanedione rCH 1.114 1.489 0.375
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
CaF Calcuium monofluoride rFCa 1.967 2.280 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
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 1.401 0.242
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.574 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
Al2 Aluminum diatomic rAlAl 2.701 2.515 -0.186
C4H4N2O2 Uracil rHN 0.836 1.007 0.171
C5H8 Ethenylcyclopropane rCC 1.334 1.497 0.163
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
C4H4N2O2 Uracil rHC 0.931 1.078 0.147
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.011 0.134
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
HOCO+ Hydrocarboxyl cation rCO 1.209 1.339 0.131
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.131
C4H4N2O2 Uracil rHC 0.957 1.083 0.126
PF3 Phosphorus trifluoride rPF 1.561 1.677 0.116
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
NO3 Nitrogen trioxide rNO 1.238 1.350 0.112
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
Ne2 Neon dimer rNeNe 3.100 2.993 -0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
Ne2+ Neon dimer cation rNeNe 1.765 1.866 0.101
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.281 -0.099
B2 Boron diatomic rBB 1.590 1.495 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.173 0.094
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
BC boron monocarbide rBC 1.491 1.400 -0.091
Si2 Silicon diatomic rSiSi 2.246 2.155 -0.091
NO3 Nitrogen trioxide rNO 1.238 1.328 0.090
NaLi lithium sodium rLiNa 2.889 2.979 0.090
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
S8 Octasulfur rSS 2.059 1.973 -0.086
C3H3N3 1,3,5-Triazine rCN 1.338 1.419 0.081
C3H4O Cyclopropanone rCO 1.191 1.272 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.417 -0.075
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
He2+ helium dimer cation rHeHe 1.081 1.155 0.074
LiCl- lithium chloride anion rLiCl 2.180 2.107 -0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
FNO Nitrosyl fluoride rNF 1.512 1.442 -0.070
HOCO+ Hydrocarboxyl cation rCO 1.140 1.208 0.068
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
C2 Carbon diatomic rCC 1.243 1.308 0.065
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
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
Li2 Lithium diatomic rLiLi 2.673 2.735 0.062
C4H10O Ethoxy ethane rCO 1.411 1.470 0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.370 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.085 0.054
BN boron nitride rBN 1.325 1.271 -0.054
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.324 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
NCl nitrogen monochloride rNCl 1.611 1.662 0.051
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
CO Carbon monoxide rCO 1.128 1.179 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
145 molecules.