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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 MP2/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.241 4.813
C6H8 1,3-Cyclohexadiene rCC 1.521 3.398 1.877
C6H8 1,3-Cyclohexadiene rCC 1.521 3.396 1.875
Be2 Beryllium diatomic rBeBe 2.460 4.262 1.802
CH2CHCH2CH3 1-Butene rCH 1.095 2.770 1.675
CH2CHCH2CH3 1-Butene rCH 1.095 2.768 1.673
C12H8 biphenylene rCC 1.370 2.902 1.532
C6H8 1,3-Cyclohexadiene rCH 1.090 2.466 1.376
C6H8 1,3-Cyclohexadiene rCH 1.090 2.456 1.366
CH2CHCH2CH3 1-Butene rCC 1.493 2.850 1.357
CH2CHCH2CH3 1-Butene rCC 1.493 2.842 1.349
C6H8 1,3-Cyclohexadiene rCH 1.100 2.250 1.150
C6H8 1,3-Cyclohexadiene rCH 1.100 2.241 1.141
C6H6 Fulvene rCH 1.130 2.266 1.136
C6H6 Fulvene rCH 1.130 2.266 1.136
C12H8 biphenylene rCC 1.372 2.456 1.084
C6H6 Fulvene rCH 1.080 2.127 1.047
C6H6 Fulvene rCH 1.080 2.126 1.046
H2ONH3 Water Ammonia Dimer rNH 2.983 1.972 -1.011
H2ONH3 Water Ammonia Dimer rNH 2.983 1.991 -0.992
H2ONH3 Water Ammonia Dimer rNH 2.983 1.991 -0.992
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.352 0.922
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.162 0.750
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.161 0.749
C6H8 1,3-Cyclohexadiene rCC 1.466 2.205 0.739
C6H8 1,3-Cyclohexadiene rCC 1.466 2.205 0.739
Be2 Beryllium diatomic rBeBe 2.460 1.800 -0.660
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.069 0.657
CH3OC2H5 Ethane, methoxy- rCO 1.412 2.068 0.656
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
C6H8 1,3-Cyclohexadiene rCC 1.536 1.084 -0.452
C6H8 1,3-Cyclohexadiene rCC 1.536 1.085 -0.451
CH2CHCH2CH3 1-Butene rCC 1.536 1.087 -0.449
CH2CHCH2CH3 1-Butene rCC 1.536 1.087 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH3OC2H5 Ethane, methoxy- rCH 1.097 1.424 0.327
CH3OC2H5 Ethane, methoxy- rCH 1.097 1.419 0.322
C4H8O2 1,3-Dioxane rCH 1.095 1.412 0.317
C6H8 1,3-Cyclohexadiene rCC 1.349 1.084 -0.265
C6H8 1,3-Cyclohexadiene rCC 1.349 1.084 -0.265
FO2 Dioxygen monofluoride rFO 1.649 1.385 -0.264
Al2 Aluminum diatomic rAlAl 2.701 2.954 0.253
CH2CHCH2CH3 1-Butene rCC 1.342 1.090 -0.252
CH2CHCH2CH3 1-Butene rCC 1.342 1.090 -0.252
Al2 Aluminum diatomic rAlAl 2.701 2.478 -0.223
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
B2 Boron diatomic rBB 1.590 1.391 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.063 0.158
FO Oxygen monofluoride rFO 1.354 1.510 0.156
NO3 Nitrogen trioxide rNO 1.238 1.391 0.153
CaOH Calcium monohydroxide rOCa 1.976 2.119 0.143
AlN Aluminum nitride rNAl 1.786 1.645 -0.141
ONNO NO dimer rNN 2.236 2.097 -0.139
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaF Calcuium monofluoride rFCa 1.967 2.102 0.135
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.414 -0.126
C6H6 Fulvene rCC 1.476 1.352 -0.124
C6H6 Fulvene rCC 1.476 1.352 -0.124
C6H6 Fulvene rCC 1.349 1.470 0.121
C6H6 Fulvene rCC 1.349 1.469 0.121
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.420 -0.120
ClFO3 Perchloryl fluoride rFCl 1.598 1.716 0.118
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
C6H6 Fulvene rCC 1.355 1.469 0.114
C6H6 Fulvene rCC 1.355 1.468 0.113
CaH Calcium monohydride rHCa 2.003 2.111 0.109
CaH Calcium monohydride rHCa 2.003 2.111 0.109
C6H6 Fulvene rCC 1.470 1.363 -0.107
C6H6 Fulvene rCC 1.470 1.363 -0.107
BC boron monocarbide rBC 1.491 1.387 -0.105
C12H8 biphenylene rCC 1.524 1.422 -0.102
KF Potassium Fluoride rKF 2.171 2.273 0.101
KCl Potassium Chloride rKCl 2.667 2.762 0.095
NaLi lithium sodium rLiNa 2.889 2.982 0.093
Na2 Sodium diatomic rNaNa 3.079 3.171 0.092
ONNO NO dimer rNN 2.236 2.150 -0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.868 0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.868 0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.868 0.086
KBr Potassium Bromide rKBr 2.821 2.906 0.085
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
C2 Carbon diatomic rCC 1.243 1.323 0.081
PS phosphorus sulfide rPS 1.900 1.820 -0.080
MgOH magnesium hydroxide rMgO 1.767 1.845 0.078
C12H8 biphenylene rCC 1.432 1.508 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
N2O3 Dinitrogen trioxide rNN 1.864 1.937 0.073
PCl5 Phosphorus pentachloride rPCl 2.214 2.142 -0.072
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.330 -0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
FNO3 Fluorine nitrate rNO 1.507 1.575 0.068
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
O2 Oxygen diatomic rOO 1.208 1.274 0.067
SO2F2 Sulfuryl fluoride rFS 1.530 1.596 0.066
NS Mononitrogen monosulfide rNS 1.497 1.432 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
HClO4 perchloric acid rOCl 1.641 1.705 0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.062
GeF Germanium monofluoride rFGe 1.745 1.807 0.062
Ne2 Neon dimer rNeNe 3.100 3.160 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
NaF sodium fluoride rNaF 1.926 1.983 0.057
SO+ sulfur monoxide cation rOS 1.424 1.481 0.057
HCF Fluoromethylene rCH 1.138 1.082 -0.056
Li2O dilithium oxide rLiO 1.606 1.662 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.221 0.055
As2 Arsenic diatomic rAsAs 2.103 2.157 0.054
KH Potassium hydride rHK 2.243 2.296 0.054
ClNO Nitrosyl chloride rNCl 1.975 2.029 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.054
ClNO Nitrosyl chloride rNCl 1.975 2.029 0.054
ClNO Nitrosyl chloride rNCl 1.975 2.029 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
LiBr Lithium Bromide rLiBr 2.170 2.223 0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
GaF Gallium monofluoride rFGa 1.774 1.825 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.050
SO Sulfur monoxide rOS 1.500 1.551 0.050
SO2 Sulfur dioxide rSO 1.432 1.482 0.050
SO2 Sulfur dioxide rSO 1.432 1.482 0.050
SO2 Sulfur dioxide rSO 1.432 1.482 0.050
155 molecules.