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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 B2PLYP/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.303 2.793
C5H8 Ethenylcyclopropane rCC 1.475 3.782 2.307
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.471 1.939
C4H8S Thiophene, tetrahydro- rCC 1.532 3.303 1.771
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.673 1.547
C5H8O Cyclopentanone rCO 1.215 2.685 1.470
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.512 1.397
C3H8O2 Propylene glycol rCO 1.420 2.742 1.322
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.429 1.312
C3H8O2 Propylene glycol rCC 1.540 2.669 1.129
H2ONH3 Water Ammonia Dimer rNH 2.983 1.959 -1.024
C5H8O Cyclopentanone rCC 1.504 2.448 0.944
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.365 0.935
C5H8O Cyclopentanone rCC 1.557 2.449 0.892
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C3H8O2 Propylene glycol rOH 1.000 1.519 0.519
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.475 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
ONNO NO dimer rNN 2.236 1.884 -0.352
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.051 -0.349
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
Mg2 Magnesium diatomic rMgMg 3.891 4.207 0.317
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.696 -0.234
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
TiCl4 Titanium tetrachloride rTiCl 2.170 2.395 0.225
C3H7SH 1-Propanethiol rSH 1.336 1.124 -0.212
B2 Boron diatomic rBB 1.590 1.383 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.903 0.202
C5H8 Ethenylcyclopropane rCC 1.334 1.502 0.168
FO2 Dioxygen monofluoride rFO 1.649 1.492 -0.157
Si2 Silicon diatomic rSiSi 2.246 2.094 -0.152
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.668 -0.151
CaCl calcium monochloride rClCa 2.437 2.573 0.137
CaOH Calcium monohydroxide rOCa 1.976 2.109 0.133
C3H8O2 Propylene glycol rCH 1.095 0.966 -0.129
ClF+ clorine monofluoride cation rFCl 1.448 1.575 0.126
CaF Calcuium monofluoride rFCa 1.967 2.090 0.123
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
AlN Aluminum nitride rNAl 1.786 1.670 -0.117
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.628 0.115
CaH Calcium monohydride rHCa 2.003 2.116 0.113
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.336 0.113
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.737 -0.112
ClFO3 Perchloryl fluoride rFCl 1.598 1.710 0.112
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.455 -0.089
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.326 -0.088
KF Potassium Fluoride rKF 2.171 2.259 0.087
KCl Potassium Chloride rKCl 2.667 2.751 0.084
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.395 -0.077
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.574 0.076
Si2 Silicon diatomic rSiSi 2.246 2.173 -0.073
C4H5N (E)-2-Butenenitrile rCC 1.432 1.360 -0.072
Na2+ sodium dimer cation rNaNa 3.540 3.612 0.072
CHOCHCHCH3 2-Butenal rCO 1.219 1.289 0.070
KBr Potassium Bromide rKBr 2.821 2.891 0.070
C2 Carbon diatomic rCC 1.243 1.312 0.069
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.336 -0.067
C4H5NO 3-Methylisoxazole rNO 1.403 1.337 -0.066
C3H7SH 1-Propanethiol rCS 1.820 1.754 -0.066
B2 Boron diatomic rBB 1.590 1.525 -0.065
ClS2 Sulfur chloride rSCl 2.071 2.136 0.065
SO2F2 Sulfuryl fluoride rFS 1.530 1.594 0.064
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.363 -0.064
C4H5NO 3-Methylisoxazole rCC 1.427 1.364 -0.063
OClO Chlorine dioxide rClO 1.470 1.532 0.062
NaK Sodium Potassium rNaK 3.589 3.527 -0.062
SOCl2 thionyl chloride rSCl 2.076 2.137 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
C4H6 1-Methylcyclopropene rCC 1.515 1.574 0.059
C6H5F Fluorobenzene rCF 1.354 1.296 -0.058
NO3 Nitrogen trioxide rNO 1.238 1.295 0.057
ClFO3 Perchloryl fluoride rClO 1.400 1.456 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
C4H6 1-Methylcyclopropene rCH 1.070 1.018 -0.052
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.040 -0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
PCl5 Phosphorus pentachloride rPCl 2.214 2.163 -0.051
MgOH magnesium hydroxide rMgO 1.767 1.818 0.051
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
93 molecules.