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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 MP2/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.494 5.414
C12H8 biphenylene rCC 1.428 6.233 4.805
C6H5CN phenyl cyanide rCC 1.397 5.407 4.010
C5H8 Ethenylcyclopropane rCC 1.475 3.773 2.298
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.256 2.163
C6H8 1,3-Cyclohexadiene rCC 1.521 3.396 1.875
C12H8 biphenylene rCC 1.370 2.898 1.528
Be2 Beryllium diatomic rBeBe 2.460 3.929 1.469
C6H5CN phenyl cyanide rCC 1.388 2.799 1.412
C6H8 1,3-Cyclohexadiene rCH 1.090 2.461 1.371
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.244 1.173
C6H8 1,3-Cyclohexadiene rCH 1.100 2.250 1.150
C12H8 biphenylene rCC 1.372 2.453 1.081
C6H5CN phenyl cyanide rHC 1.080 2.161 1.080
C6H5CN phenyl cyanide rHC 1.082 2.158 1.075
H2ONH3 Water Ammonia Dimer rNH 2.983 1.991 -0.992
C6H5CN phenyl cyanide rCC 1.451 2.435 0.984
FO2 Dioxygen monofluoride rFO 1.649 2.598 0.949
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.346 0.916
C6H8 1,3-Cyclohexadiene rCC 1.466 2.207 0.741
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
Ne2 Neon dimer rNeNe 3.100 2.593 -0.507
C6H8 1,3-Cyclohexadiene rCC 1.536 1.088 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
C4H6O2 2,3-Butanedione rCH 1.114 1.536 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
AsH3 Arsine rHAs 1.511 1.916 0.405
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
Al2 Aluminum diatomic rAlAl 2.701 2.966 0.265
C6H8 1,3-Cyclohexadiene rCC 1.349 1.088 -0.261
C6H5CN phenyl cyanide rCN 1.158 1.404 0.245
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
B2 Boron diatomic rBB 1.590 1.389 -0.201
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
Cu2 Copper dimer rCuCu 2.220 2.029 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
C5H8 Ethenylcyclopropane rCC 1.334 1.498 0.164
K2 Potassium dimer rKK 3.905 4.066 0.161
FO Oxygen monofluoride rFO 1.354 1.506 0.152
FO Oxygen monofluoride rFO 1.354 1.506 0.152
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
AlN Aluminum nitride rNAl 1.786 1.641 -0.146
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.686 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CaH Calcium monohydride rHCa 2.003 2.130 0.128
CaH Calcium monohydride rHCa 2.003 2.130 0.128
CaCl calcium monochloride rClCa 2.437 2.559 0.122
PF3 Phosphorus trifluoride rPF 1.561 1.677 0.116
BC boron monocarbide rBC 1.491 1.382 -0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
NaLi lithium sodium rLiNa 2.889 2.988 0.099
CuF Copper monofluoride rCuF 1.745 1.646 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
CuF Copper monofluoride rCuF 1.745 1.650 -0.095
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
Na2 Sodium diatomic rNaNa 3.079 3.169 0.091
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.733 -0.091
NaLi lithium sodium rLiNa 2.889 2.978 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.684 0.086
C3H4O Cyclopropanone rCO 1.191 1.276 0.085
ClFO3 Perchloryl fluoride rFCl 1.598 1.682 0.084
KCl Potassium Chloride rKCl 2.667 2.750 0.083
C2 Carbon diatomic rCC 1.243 1.323 0.080
PS phosphorus sulfide rPS 1.900 1.821 -0.079
CaF Calcuium monofluoride rFCa 1.967 2.044 0.077
CuH Copper monohydride rHCu 1.463 1.386 -0.076
CuH Copper monohydride rHCu 1.463 1.386 -0.076
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.076
SeO Selenium monoxide rSeO 1.639 1.715 0.076
KH Potassium hydride rHK 2.243 2.318 0.075
ClNO2 Nitryl chloride rNCl 1.840 1.915 0.075
ONNO NO dimer rNN 2.236 2.161 -0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
PCl5 Phosphorus pentachloride rPCl 2.214 2.139 -0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
N2O3 Dinitrogen trioxide rNN 1.864 1.937 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
SO Sulfur monoxide rSO 1.481 1.553 0.072
SO Sulfur monoxide rSO 1.481 1.553 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
He2+ helium dimer cation rHeHe 1.081 1.152 0.071
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.423 -0.070
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
AsN Arsenic mononitride rNAs 1.618 1.686 0.067
O2 Oxygen diatomic rOO 1.208 1.275 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
CuCl Copper monochloride rCuCl 2.051 1.985 -0.066
FNO Nitrosyl fluoride rNF 1.512 1.448 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
NS Mononitrogen monosulfide rNS 1.497 1.436 -0.061
CuO Copper Monoxide rCuO 1.724 1.665 -0.060
C4H10O Ethoxy ethane rCO 1.411 1.470 0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.341 -0.059
ClNO Nitrosyl chloride rNCl 1.975 2.033 0.058
SO+ sulfur monoxide cation rOS 1.424 1.482 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
CN Cyano radical rCN 1.172 1.115 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
KBr Potassium Bromide rKBr 2.821 2.875 0.054
HClO4 perchloric acid rOCl 1.641 1.694 0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
GaCl3 Gallium trichloride rClGa 2.180 2.130 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
131 molecules.