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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=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.234 4.806
Be2 Beryllium diatomic rBeBe 2.460 4.222 1.762
C12H8 biphenylene rCC 1.370 2.898 1.528
C3H4 cyclopropene rCH 1.088 2.486 1.398
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
C3H4 cyclopropene rCH 1.072 2.307 1.235
C12H8 biphenylene rCC 1.372 2.453 1.081
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.346 0.916
Be2 Beryllium diatomic rBeBe 2.460 1.795 -0.665
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
C4H8O2 1,3-Dioxane rCH 1.095 1.411 0.316
FO2 Dioxygen monofluoride rFO 1.649 1.385 -0.264
Al2 Aluminum diatomic rAlAl 2.701 2.950 0.249
Al2 Aluminum diatomic rAlAl 2.701 2.468 -0.233
B2 Boron diatomic rBB 1.590 1.389 -0.201
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
K2 Potassium dimer rKK 3.905 4.063 0.158
FO Oxygen monofluoride rFO 1.354 1.510 0.156
FO Oxygen monofluoride rFO 1.354 1.510 0.156
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
CaOH Calcium monohydroxide rOCa 1.976 2.118 0.142
AlN Aluminum nitride rNAl 1.786 1.645 -0.142
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaF Calcuium monofluoride rFCa 1.967 2.101 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
ClFO3 Perchloryl fluoride rFCl 1.598 1.712 0.114
CaH Calcium monohydride rHCa 2.003 2.111 0.109
CaH Calcium monohydride rHCa 2.003 2.111 0.109
BC boron monocarbide rBC 1.491 1.386 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
KF Potassium Fluoride rKF 2.171 2.272 0.100
KCl Potassium Chloride rKCl 2.667 2.761 0.095
KBr Potassium Bromide rKBr 2.821 2.903 0.082
NaLi lithium sodium rLiNa 2.889 2.971 0.082
PS phosphorus sulfide rPS 1.900 1.819 -0.081
FNO Nitrosyl fluoride rNF 1.512 1.592 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.079
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
LiO lithium oxide rLiO 1.688 1.611 -0.078
C12H8 biphenylene rCC 1.432 1.506 0.074
Na2 Sodium diatomic rNaNa 3.079 3.152 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
O2+ diatomic oxygen cation rOO 1.116 1.186 0.070
O2+ diatomic oxygen cation rOO 1.116 1.186 0.070
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.331 -0.069
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
FNO3 Fluorine nitrate rNO 1.507 1.573 0.066
O2 Oxygen diatomic rOO 1.208 1.273 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.592 0.062
HClO4 perchloric acid rOCl 1.641 1.702 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
SeO Selenium monoxide rSeO 1.639 1.699 0.059
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
HCF Fluoromethylene rCH 1.138 1.081 -0.057
SO+ sulfur monoxide cation rOS 1.424 1.480 0.056
KH Potassium hydride rHK 2.243 2.296 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
SSO Disulfur monoxide rSO 1.456 1.507 0.051
ClNO Nitrosyl chloride rNCl 1.975 2.026 0.051
71 molecules.