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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 SVWN/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.208 4.780
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.269 2.759
C5H8 Ethenylcyclopropane rCC 1.475 3.756 2.281
HClO4 perchloric acid rHO 0.980 3.209 2.229
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.454 1.922
C4H8S Thiophene, tetrahydro- rCC 1.532 3.281 1.749
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.661 1.535
C12H8 biphenylene rCC 1.370 2.884 1.514
C5H8O Cyclopentanone rCO 1.215 2.682 1.467
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.484 1.369
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.404 1.287
C3H8O2 Propylene glycol rCO 1.420 2.703 1.283
H2ONH3 Water Ammonia Dimer rNH 2.983 1.768 -1.215
C3H8O2 Propylene glycol rCC 1.540 2.627 1.087
C12H8 biphenylene rCC 1.372 2.444 1.072
C5H8O Cyclopentanone rCC 1.504 2.451 0.947
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.338 0.908
C5H8O Cyclopentanone rCC 1.557 2.433 0.876
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.170 0.724
C4H8S Thiophene, tetrahydro- rCH 1.117 1.829 0.712
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.170 0.678
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
C3H8O2 Propylene glycol rOH 1.000 1.503 0.503
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.456 0.408
ONNO NO dimer rNN 2.236 1.831 -0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.514 0.401
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.053 -0.347
C4H8S Thiophene, tetrahydro- rCS 1.835 2.156 0.321
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.390 0.295
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
HClO4 perchloric acid rOCl 1.414 1.641 0.227
HClO4 perchloric acid rOCl 1.641 1.430 -0.211
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
B2 Boron diatomic rBB 1.590 1.381 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
NaK Sodium Potassium rNaK 3.589 3.404 -0.185
Si2 Silicon diatomic rSiSi 2.246 2.074 -0.172
C5H8 Ethenylcyclopropane rCC 1.334 1.489 0.155
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.664 -0.155
C3H8O2 Propylene glycol rCH 1.095 0.976 -0.119
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.731 -0.118
C5H8O Cyclopentanone rCH 1.095 1.213 0.118
AlN Aluminum nitride rNAl 1.786 1.670 -0.116
CaH Calcium monohydride rHCa 2.003 2.115 0.112
CaH Calcium monohydride rHCa 2.003 2.115 0.112
Na2 Sodium diatomic rNaNa 3.079 2.969 -0.110
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.330 0.107
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.620 0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
CaOH Calcium monohydroxide rOCa 1.976 2.076 0.100
CaCl calcium monochloride rClCa 2.437 2.534 0.097
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.450 -0.094
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.322 -0.092
CaF Calcuium monofluoride rFCa 1.967 2.057 0.090
GaCl3 Gallium trichloride rClGa 2.180 2.092 -0.088
ClFO3 Perchloryl fluoride rFCl 1.598 1.686 0.088
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
CO Carbon monoxide rCO 1.128 1.212 0.084
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.389 -0.083
BC boron monocarbide rBC 1.491 1.409 -0.082
H2SO4 Sulfuric acid rSO 1.574 1.656 0.082
C4H5N (E)-2-Butenenitrile rCC 1.432 1.352 -0.080
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
Na2Cl2 Disodium dichloride rNaCl 2.584 2.505 -0.079
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
K2 Potassium dimer rKK 3.905 3.830 -0.075
CHOCHCHCH3 2-Butenal rCO 1.219 1.294 0.075
CH3O Methoxy radical rCO 1.405 1.330 -0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
PCl5 Phosphorus pentachloride rPCl 2.214 2.140 -0.074
C4H5NO 3-Methylisoxazole rNO 1.403 1.329 -0.074
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.329 -0.074
C3H7SH 1-Propanethiol rCS 1.820 1.747 -0.073
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.566 0.068
C6H5F Fluorobenzene rCF 1.354 1.287 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.197 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.360 -0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
C4H5NO 3-Methylisoxazole rCC 1.427 1.362 -0.065
C5H8 Ethenylcyclopropane rCC 1.522 1.460 -0.062
H2SO4 Sulfuric acid rSO 1.422 1.484 0.062
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
C6H12 2-Pentene, 3-methyl-, (E)- rCC 1.551 1.493 -0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
HCO Formyl radical rCH 1.080 1.137 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.822 0.057
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.348 -0.057
FO2 Dioxygen monofluoride rFO 1.649 1.592 -0.057
C4H5NO 3-Methylisoxazole rCC 1.514 1.457 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
HPO HPO rPH 1.433 1.488 0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
S2Cl2 Disulfur dichloride rSCl 2.057 2.110 0.053
ClS2 Sulfur chloride rSCl 2.071 2.124 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.498 -0.052
C4H6 1-Methylcyclopropene rCC 1.515 1.567 0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
GaO Gallium monoxide rOGa 1.743 1.692 -0.051
F2SO Thionyl Fluoride rFS 1.585 1.636 0.051
C6H5OCH3 Anisole rCO 1.399 1.348 -0.051
Cu2 Copper dimer rCuCu 2.220 2.169 -0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
124 molecules.