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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.466 5.386
C12H8 biphenylene rCC 1.428 6.242 4.814
C3H6O 2-Propen-1-ol rCH 1.078 5.232 4.154
C6H5CN phenyl cyanide rCC 1.397 5.388 3.990
C3H6O 2-Propen-1-ol rCH 1.078 4.789 3.711
C12H8 biphenylene rCC 1.370 4.797 3.427
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.291 2.781
C3H6O 2-Propen-1-ol rCC 1.337 4.107 2.770
C3H6O 2-Propen-1-ol rCC 1.337 4.059 2.722
C3H6O 2-Propen-1-ol rCH 1.096 3.489 2.393
C5H8 Ethenylcyclopropane rCC 1.475 3.773 2.298
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.252 2.159
C3H6O 2-Propen-1-ol rCH 1.102 3.211 2.109
C12H8 biphenylene rCC 1.372 3.433 2.061
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.458 1.926
H2SO4 Sulfuric acid rOH 0.970 2.868 1.898
C4H8S Thiophene, tetrahydro- rCC 1.532 3.289 1.757
C3H6O 2-Propen-1-ol rCC 1.502 3.211 1.709
C3H6O 2-Propen-1-ol rCH 1.096 2.754 1.658
C3H6O 2-Propen-1-ol rCC 1.502 3.142 1.640
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.670 1.544
C3H6O 2-Propen-1-ol rCH 1.102 2.616 1.514
C3H6O 2-Propen-1-ol rCH 1.092 2.586 1.494
C5H8O Cyclopentanone rCO 1.215 2.680 1.465
CHCCH2CH3 1-Butyne rCC 1.217 2.680 1.463
C3H6O 2-Propen-1-ol rCH 1.092 2.504 1.412
C6H5CN phenyl cyanide rCC 1.388 2.796 1.408
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.058 1.234
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.240 1.169
C3H6O 2-Propen-1-ol rCO 1.428 2.514 1.086
C3H6O 2-Propen-1-ol rCO 1.428 2.503 1.075
C6H5CN phenyl cyanide rHC 1.080 2.152 1.071
C6H5CN phenyl cyanide rHC 1.082 2.150 1.068
C6H5CN phenyl cyanide rCC 1.451 2.431 0.980
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.803 0.979
C5H8O Cyclopentanone rCC 1.504 2.441 0.937
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.352 0.922
H2ONH3 Water Ammonia Dimer rNH 2.983 2.069 -0.914
C5H8O Cyclopentanone rCC 1.557 2.440 0.883
C3H6O 2-Propen-1-ol rCH 1.091 1.846 0.755
C3H6O 2-Propen-1-ol rCH 1.091 1.838 0.747
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
Na2Cl2 Disodium dichloride rNaCl 2.584 3.261 0.677
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.167 0.675
ONNO NO dimer rNN 2.236 1.566 -0.670
CHCCH2CH3 1-Butyne rCC 1.544 2.160 0.616
C12H8 biphenylene rCC 1.524 2.078 0.554
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
Be2 Beryllium diatomic rBeBe 2.460 2.013 -0.447
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
AsH3 Arsine rHAs 1.511 1.916 0.405
C4H6O2 2,3-Butanedione rCH 1.114 1.494 0.380
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
CaF Calcuium monofluoride rFCa 1.967 2.280 0.313
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.527 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
Be2 Beryllium diatomic rBeBe 2.460 2.720 0.260
C6H5CN phenyl cyanide rCN 1.158 1.401 0.243
B2 Boron diatomic rBB 1.590 1.376 -0.214
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.576 -0.201
Al2 Aluminum diatomic rAlAl 2.701 2.509 -0.193
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
Al2 Aluminum diatomic rAlAl 2.701 2.877 0.176
C4H4N2O2 Uracil rHN 0.836 1.004 0.168
K2 Potassium dimer rKK 3.905 4.073 0.168
C5H8 Ethenylcyclopropane rCC 1.334 1.500 0.166
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
CaOH Calcium monohydroxide rOCa 1.976 2.124 0.148
B2 Boron diatomic rBB 1.590 1.443 -0.147
C4H4N2O2 Uracil rHC 0.931 1.075 0.144
CP Carbon monophosphide rCP 1.562 1.705 0.143
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.008 0.131
CaCl calcium monochloride rClCa 2.437 2.566 0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.128
CH3CH2O Ethoxy radical rCC 1.521 1.395 -0.126
NO3 Nitrogen trioxide rNO 1.238 1.361 0.124
C4H4N2O2 Uracil rHC 0.957 1.079 0.122
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
CaH Calcium monohydride rHCa 2.003 2.108 0.105
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.102
KCl Potassium Chloride rKCl 2.667 2.768 0.101
NF3 Nitrogen trifluoride rNF 1.365 1.464 0.099
Ne2 Neon dimer rNeNe 3.100 3.004 -0.096
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
C2H3N3 1H-1,2,4-Triazole rNN 1.380 1.285 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.170 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
KBr Potassium Bromide rKBr 2.821 2.910 0.089
KF Potassium Fluoride rKF 2.171 2.259 0.088
NaLi lithium sodium rLiNa 2.889 2.976 0.087
S8 Octasulfur rSS 2.059 1.973 -0.086
BC boron monocarbide rBC 1.491 1.410 -0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
C12H8 biphenylene rCC 1.432 1.512 0.080
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
FNO Nitrosyl fluoride rNF 1.512 1.433 -0.079
NO+ nitric oxide cation rNO 1.066 1.141 0.076
AlN Aluminum nitride rNAl 1.786 1.712 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CuO Copper Monoxide rCuO 1.724 1.795 0.071
C2 Carbon diatomic rCC 1.243 1.312 0.070
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.424 -0.069
LiCl- lithium chloride anion rLiCl 2.180 2.111 -0.069
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
FO2 Dioxygen monofluoride rFO 1.649 1.581 -0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
AlO Aluminum monoxide rAlO 1.618 1.682 0.064
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
PCl5 Phosphorus pentachloride rPCl 2.214 2.151 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
N2O3 Dinitrogen trioxide rNN 1.864 1.802 -0.062
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.367 -0.059
NCl nitrogen monochloride rNCl 1.611 1.669 0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
Br2 Bromine diatomic rBrBr 2.281 2.337 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
KH Potassium hydride rHK 2.243 2.297 0.055
C4H10O Ethoxy ethane rCO 1.411 1.465 0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
BO2 Boron dioxide rBO 1.265 1.214 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BN boron nitride rBN 1.325 1.274 -0.051
Se2 Selenium diatomic rSeSe 2.166 2.216 0.050
CO Carbon monoxide rCO 1.128 1.178 0.050
156 molecules.