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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.467 5.387
C12H8 biphenylene rCC 1.428 6.222 4.794
C3H6O 2-Propen-1-ol rCH 1.078 5.210 4.132
C6H5CN phenyl cyanide rCC 1.397 5.386 3.989
C5H8O Methyl cyclopropyl ketone rCC 1.510 4.272 2.762
C3H6O 2-Propen-1-ol rCC 1.337 4.043 2.706
C3H6O 2-Propen-1-ol rCH 1.096 3.475 2.379
C5H8 Ethenylcyclopropane rCC 1.475 3.759 2.284
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.245 2.152
C3H6O 2-Propen-1-ol rCC 1.502 3.128 1.626
C2H8N2 Ethylenediamine rCH 1.109 2.728 1.619
C5H8O Methyl cyclopropyl ketone rCH 1.126 2.663 1.537
C12H8 biphenylene rCC 1.370 2.892 1.522
C3H6O 2-Propen-1-ol rCH 1.102 2.602 1.500
C3H6O 2-Propen-1-ol rCH 1.092 2.579 1.487
CHCCH2CH3 1-Butyne rCC 1.217 2.674 1.457
C5H8O Cyclopentanone rCO 1.215 2.668 1.453
C6H5CN phenyl cyanide rCC 1.388 2.790 1.403
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.419 1.302
C6H8 1,4-Cyclohexadiene rCC 1.347 2.533 1.186
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.235 1.164
C12H8 biphenylene rCC 1.372 2.448 1.076
C6H5CN phenyl cyanide rHC 1.080 2.153 1.072
C6H5CN phenyl cyanide rHC 1.082 2.149 1.067
C3H6O 2-Propen-1-ol rCO 1.428 2.495 1.067
C5H8 Cyclopentene rCH 1.085 2.148 1.063
C6H5CN phenyl cyanide rCC 1.451 2.426 0.975
C5H8O Cyclopentanone rCC 1.504 2.443 0.939
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.343 0.913
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.342 0.912
C5H8O Cyclopentanone rCC 1.557 2.440 0.883
C5H8 Cyclopentene rCC 1.518 2.357 0.839
C3H6O 2-Propen-1-ol rCH 1.091 1.844 0.753
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.160 0.714
CHCCH2CH3 1-Butyne rCC 1.544 2.160 0.616
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
AsH3 Arsine rHAs 1.511 1.915 0.405
Be2 Beryllium diatomic rBeBe 2.460 2.789 0.329
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 1.402 0.307
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
Al2 Aluminum diatomic rAlAl 2.701 2.997 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
FO2 Dioxygen monofluoride rFO 1.649 1.379 -0.270
C6H8 1,4-Cyclohexadiene rCC 1.511 1.759 0.248
Mg2 Magnesium diatomic rMgMg 3.891 4.133 0.243
C6H5CN phenyl cyanide rCN 1.158 1.399 0.241
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
B2 Boron diatomic rBB 1.590 1.381 -0.209
C2H6O2S Dimethyl sulfone rCS 1.777 1.569 -0.208
CH2CCHCH3 1,2-Butadiene rCC 1.515 1.310 -0.205
C2H6O2S Dimethyl sulfone rSO 1.431 1.626 0.195
CH2CCHCH3 1,2-Butadiene rCC 1.314 1.503 0.189
Si2 Silicon diatomic rSiSi 2.246 2.076 -0.170
C5H8 Ethenylcyclopropane rCC 1.334 1.498 0.164
C5H8 Cyclopentene rCC 1.350 1.506 0.156
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
AlN Aluminum nitride rNAl 1.786 1.640 -0.147
FO Oxygen monofluoride rFO 1.354 1.499 0.145
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
Ne2 Neon dimer rNeNe 3.100 2.982 -0.118
PF3 Phosphorus trifluoride rPF 1.561 1.674 0.113
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
BC boron monocarbide rBC 1.491 1.385 -0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.101
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
NaLi lithium sodium rLiNa 2.889 2.974 0.085
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.075
C2 Carbon diatomic rCC 1.243 1.317 0.074
SO+ sulfur monoxide cation rOS 1.424 1.350 -0.074
NS Mononitrogen monosulfide rNS 1.497 1.423 -0.074
C12H8 biphenylene rCC 1.432 1.505 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
PS phosphorus sulfide rPS 1.900 1.829 -0.071
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
CN Cyano radical rCN 1.172 1.102 -0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.513 -0.067
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.336 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
ClNO2 Nitryl chloride rNCl 1.840 1.900 0.060
HCF Fluoromethylene rCH 1.138 1.082 -0.056
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
ClNO2 Nitryl chloride rNCl 1.840 1.893 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
C2H6O2S Dimethyl sulfone rCH 1.091 1.038 -0.053
C4H10O Ethoxy ethane rCO 1.411 1.464 0.053
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
ClFO3 Perchloryl fluoride rFCl 1.598 1.649 0.051
C5H8 Ethenylcyclopropane rCC 1.522 1.471 -0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
CaCl calcium monochloride rClCa 2.437 2.487 0.050
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
114 molecules.