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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.436 5.357
C12H8 biphenylene rCC 1.428 6.194 4.766
C3H6O 2-Propen-1-ol rCH 1.078 5.191 4.113
C6H5CN phenyl cyanide rCC 1.397 5.361 3.963
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.251 2.741
C3H6O 2-Propen-1-ol rCC 1.337 4.026 2.689
C3H6O 2-Propen-1-ol rCH 1.096 3.461 2.365
C5H8 Ethenylcyclopropane rCC 1.475 3.743 2.268
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.233 2.140
C3H6O 2-Propen-1-ol rCC 1.502 3.115 1.613
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.649 1.523
C12H8 biphenylene rCC 1.370 2.878 1.508
C3H6O 2-Propen-1-ol rCH 1.102 2.590 1.488
C3H6O 2-Propen-1-ol rCH 1.092 2.565 1.473
CHCCH2CH3 1-Butyne rCC 1.217 2.664 1.447
C5H8O Cyclopentanone rCO 1.215 2.656 1.441
C6H5CN phenyl cyanide rCC 1.388 2.776 1.389
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.408 1.291
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.227 1.156
C12H8 biphenylene rCC 1.372 2.437 1.065
C6H5CN phenyl cyanide rHC 1.080 2.142 1.062
C6H5CN phenyl cyanide rHC 1.082 2.140 1.057
C3H6O 2-Propen-1-ol rCO 1.428 2.484 1.056
C5H8 Cyclopentene rCH 1.085 2.139 1.054
C6H5CN phenyl cyanide rCC 1.451 2.412 0.961
C5H8O Cyclopentanone rCC 1.504 2.436 0.932
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.334 0.904
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.333 0.903
C5H8O Cyclopentanone rCC 1.557 2.430 0.873
C5H8 Cyclopentene rCC 1.518 2.347 0.829
C3H6O 2-Propen-1-ol rCH 1.091 1.838 0.747
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.149 0.703
CHCCH2CH3 1-Butyne rCC 1.544 2.151 0.607
C3H6O 2-Propen-1-ol rOH 0.960 1.485 0.525
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
C4H6O2 2,3-Butanedione rCH 1.114 1.527 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.518 0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.518 0.405
AsH3 Arsine rHAs 1.511 1.915 0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.515 0.402
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.507 0.282
Al2 Aluminum diatomic rAlAl 2.701 2.975 0.274
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
C6H5CN phenyl cyanide rCN 1.158 1.392 0.233
B2 Boron diatomic rBB 1.590 1.375 -0.215
C2H6O2S Dimethyl sulfone rCS 1.777 1.568 -0.209
C2H6O2S Dimethyl sulfone rSO 1.431 1.624 0.193
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
C5H8 Ethenylcyclopropane rCC 1.334 1.493 0.159
AlN Aluminum nitride rNAl 1.786 1.634 -0.152
C5H8 Cyclopentene rCC 1.350 1.499 0.149
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
FO Oxygen monofluoride rFO 1.354 1.499 0.145
NO3 Nitrogen trioxide rNO 1.238 1.370 0.132
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
PF3 Phosphorus trifluoride rPF 1.561 1.673 0.112
C12H8 biphenylene rCC 1.524 1.412 -0.112
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
BC boron monocarbide rBC 1.491 1.382 -0.109
NF3 Nitrogen trifluoride rNF 1.365 1.464 0.099
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
GaCl3 Gallium trichloride rClGa 2.180 2.096 -0.085
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
NS Mononitrogen monosulfide rNS 1.497 1.420 -0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.415 -0.077
B2 Boron diatomic rBB 1.590 1.513 -0.077
B2 Boron diatomic rBB 1.590 1.513 -0.077
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
SO+ sulfur monoxide cation rOS 1.424 1.349 -0.075
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.227 0.073
CN Cyano radical rCN 1.172 1.099 -0.073
NaLi lithium sodium rLiNa 2.889 2.961 0.072
PCl3 Phosphorus trichloride rPCl 2.043 1.972 -0.071
C2 Carbon diatomic rCC 1.243 1.311 0.069
CH3CHNOH Acetaldoxime rCC 1.550 1.483 -0.067
ClFO3 Perchloryl fluoride rFCl 1.598 1.663 0.065
C12H8 biphenylene rCC 1.432 1.497 0.065
CHCCH2CH3 1-Butyne rCC 1.457 1.522 0.065
ONNO NO dimer rNN 2.236 2.174 -0.063
HCF Fluoromethylene rCH 1.138 1.076 -0.062
C3H5 Allyl radical rCC 1.428 1.368 -0.060
C5H8 Ethenylcyclopropane rCC 1.522 1.463 -0.059
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.504 -0.056
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.033 -0.055
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
C2H6O2S Dimethyl sulfone rCH 1.091 1.037 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C6H6 Fulvene rCH 1.130 1.078 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.038 -0.052
C6H6 Fulvene rCH 1.130 1.078 -0.052
C4F6 perfluorobutadiene rCC 1.488 1.436 -0.052
101 molecules.