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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.485 5.406
C12H8 biphenylene rCC 1.428 6.251 4.823
C3H6O 2-Propen-1-ol rCH 1.078 5.265 4.187
C6H5CN phenyl cyanide rCC 1.397 5.400 4.003
C3H6O 2-Propen-1-ol rCH 1.078 4.815 3.737
C12H8 biphenylene rCC 1.370 4.806 3.436
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.313 2.803
C3H6O 2-Propen-1-ol rCC 1.337 4.123 2.786
C3H6O 2-Propen-1-ol rCC 1.337 4.070 2.733
C3H6O 2-Propen-1-ol rCH 1.096 3.510 2.414
C5H8 Ethenylcyclopropane rCC 1.475 3.790 2.315
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.263 2.170
C3H6O 2-Propen-1-ol rCH 1.102 3.222 2.120
C12H8 biphenylene rCC 1.372 3.437 2.065
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.481 1.949
H2SO4 Sulfuric acid rOH 0.970 2.889 1.919
C4H8S Thiophene, tetrahydro- rCC 1.532 3.311 1.779
C3H6O 2-Propen-1-ol rCC 1.502 3.222 1.720
C3H6O 2-Propen-1-ol rCH 1.096 2.767 1.671
C3H6O 2-Propen-1-ol rCC 1.502 3.150 1.648
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.682 1.556
C3H6O 2-Propen-1-ol rCH 1.102 2.636 1.534
C3H6O 2-Propen-1-ol rCH 1.092 2.592 1.500
C5H8O Cyclopentanone rCO 1.215 2.694 1.479
CHCCH2CH3 1-Butyne rCC 1.217 2.681 1.464
C6H5CN phenyl cyanide rCC 1.388 2.804 1.416
C3H6O 2-Propen-1-ol rCH 1.092 2.507 1.415
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.518 1.403
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.436 1.319
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.248 1.177
C3H6O 2-Propen-1-ol rCO 1.428 2.520 1.092
C3H6O 2-Propen-1-ol rCO 1.428 2.514 1.086
C6H5CN phenyl cyanide rHC 1.080 2.159 1.079
C6H5CN phenyl cyanide rHC 1.082 2.159 1.077
C6H5CN phenyl cyanide rCC 1.451 2.439 0.988
C5H8O Cyclopentanone rCC 1.504 2.453 0.949
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.370 0.940
H2ONH3 Water Ammonia Dimer rNH 2.983 2.052 -0.931
C5H8O Cyclopentanone rCC 1.557 2.452 0.895
C3H6O 2-Propen-1-ol rCH 1.091 1.857 0.766
C3H6O 2-Propen-1-ol rCH 1.091 1.849 0.758
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.183 0.737
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 3.251 0.667
ONNO NO dimer rNN 2.236 1.595 -0.642
CHCCH2CH3 1-Butyne rCC 1.544 2.173 0.629
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 1.558 0.444
C4H6O2 2,3-Butanedione rCH 1.114 1.557 0.443
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
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 1.916 0.405
C4H6O2 2,3-Butanedione rCH 1.114 1.496 0.382
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 1.406 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
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 1.408 0.250
C2H6O2S Dimethyl sulfone rSO 1.431 1.640 0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.578 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.056 -0.190
K2 Potassium dimer rKK 3.905 4.092 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 1.501 0.167
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
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.015 0.138
CaOH Calcium monohydroxide rOCa 1.976 2.110 0.134
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
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.129
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
CaCl calcium monochloride rClCa 2.437 2.563 0.126
PF3 Phosphorus trifluoride rPF 1.561 1.684 0.123
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
NO3 Nitrogen trioxide rNO 1.238 1.352 0.114
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
CaH Calcium monohydride rHCa 2.003 2.115 0.113
NF3 Nitrogen trifluoride rNF 1.365 1.472 0.107
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.283 -0.097
ClFO3 Perchloryl fluoride rFCl 1.598 1.693 0.095
Ne2 Neon dimer rNeNe 3.100 3.005 -0.095
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
NO3 Nitrogen trioxide rNO 1.238 1.332 0.094
Na2 Sodium diatomic rNaNa 3.079 3.172 0.093
NaLi lithium sodium rLiNa 2.889 2.982 0.093
Ne2+ Neon dimer cation rNeNe 1.765 1.857 0.092
B2 Boron diatomic rBB 1.590 1.499 -0.091
Si2 Silicon diatomic rSiSi 2.246 2.158 -0.088
BC boron monocarbide rBC 1.491 1.407 -0.084
S8 Octasulfur rSS 2.059 1.975 -0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
AlN Aluminum nitride rNAl 1.786 1.704 -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 2.753 0.080
KCl Potassium Chloride rKCl 2.667 2.745 0.079
C12H8 biphenylene rCC 1.432 1.508 0.076
NO+ nitric oxide cation rNO 1.066 1.141 0.076
KF Potassium Fluoride rKF 2.171 2.247 0.075
He2+ helium dimer cation rHeHe 1.081 1.156 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.914 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.073
C3H4O Cyclopropanone rCH 1.086 1.014 -0.072
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.421 -0.072
HOCO+ Hydrocarboxyl cation rCO 1.140 1.210 0.070
LiCl- lithium chloride anion rLiCl 2.180 2.115 -0.065
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.063
C4H10O Ethoxy ethane rCO 1.411 1.474 0.063
FNO Nitrosyl fluoride rNF 1.512 1.449 -0.063
BH3NH3 borane ammonia rHN 1.010 0.948 -0.062
PCl3 Phosphorus trichloride rPCl 2.043 1.981 -0.062
KBr Potassium Bromide rKBr 2.821 2.881 0.061
NCl nitrogen monochloride rNCl 1.611 1.670 0.059
PF+ phosphorus monofluoride cation rFP 1.500 1.560 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
CO Carbon monoxide rCO 1.128 1.186 0.058
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
PF5 Phosphorus pentafluoride rPF 1.577 1.632 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.525 -0.055
C2Cl4 Tetrachloroethylene rCC 1.354 1.408 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
PCl5 Phosphorus pentachloride rPCl 2.214 2.163 -0.051
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.832 0.051
155 molecules.