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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.487 5.407
C12H8 biphenylene rCC 1.428 6.226 4.798
C6H5CN phenyl cyanide rCC 1.397 5.401 4.003
C5H8 Ethenylcyclopropane rCC 1.475 3.768 2.293
CH3NHCH3 Dimethylamine rCH 1.084 3.352 2.268
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.253 2.160
C12H8 biphenylene rCC 1.370 2.894 1.524
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
C6H5CN phenyl cyanide rCC 1.388 2.796 1.408
C3H4 cyclopropene rCH 1.088 2.486 1.398
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
C3H4 cyclopropene rCH 1.072 2.311 1.239
HBO Boron hydride oxide rBO 1.200 2.388 1.188
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.242 1.171
C6H5CN phenyl cyanide rHC 1.080 2.159 1.079
C12H8 biphenylene rCC 1.372 2.450 1.078
C6H5CN phenyl cyanide rHC 1.082 2.156 1.073
H2ONH3 Water Ammonia Dimer rNH 2.983 1.988 -0.995
C6H5CN phenyl cyanide rCC 1.451 2.432 0.981
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.344 0.914
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
Be2 Beryllium diatomic rBeBe 2.460 1.787 -0.673
Ne2 Neon dimer rNeNe 3.100 2.589 -0.511
Mg2 Magnesium diatomic rMgMg 3.891 4.393 0.502
Mg2 Magnesium diatomic rMgMg 3.891 4.393 0.502
Be2 Beryllium diatomic rBeBe 2.460 2.013 -0.447
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
AsH3 Arsine rHAs 1.511 1.916 0.405
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.259
C6H5CN phenyl cyanide rCN 1.158 1.402 0.244
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
B2 Boron diatomic rBB 1.590 1.386 -0.204
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
C2H6O2S Dimethyl sulfone rSO 1.431 1.630 0.199
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
C5H8 Ethenylcyclopropane rCC 1.334 1.497 0.163
K2 Potassium dimer rKK 3.905 4.066 0.161
FO Oxygen monofluoride rFO 1.354 1.506 0.152
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
AlN Aluminum nitride rNAl 1.786 1.640 -0.146
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.678 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
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
CuO Copper Monoxide rCuO 1.724 1.599 -0.126
CaCl calcium monochloride rClCa 2.437 2.559 0.122
PF3 Phosphorus trifluoride rPF 1.561 1.676 0.115
HCO Formyl radical rCH 1.080 1.191 0.111
BC boron monocarbide rBC 1.491 1.381 -0.110
CuF Copper monofluoride rCuF 1.745 1.638 -0.107
C12H8 biphenylene rCC 1.524 1.420 -0.104
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
CuF Copper monofluoride rCuF 1.745 1.646 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
NaLi lithium sodium rLiNa 2.889 2.983 0.094
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.732 -0.092
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
C3H4O Cyclopropanone rCO 1.191 1.276 0.085
KCl Potassium Chloride rKCl 2.667 2.750 0.083
ClFO3 Perchloryl fluoride rFCl 1.598 1.680 0.082
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
PS phosphorus sulfide rPS 1.900 1.820 -0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
FO2 Dioxygen monofluoride rFO 1.649 1.571 -0.078
CuH Copper monohydride rHCu 1.463 1.386 -0.077
CuH Copper monohydride rHCu 1.463 1.386 -0.077
CaF Calcuium monofluoride rFCa 1.967 2.044 0.077
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.075
KH Potassium hydride rHK 2.243 2.318 0.075
HCO Formyl radical rCO 1.198 1.123 -0.075
PCl5 Phosphorus pentachloride rPCl 2.214 2.139 -0.075
LiO lithium oxide rLiO 1.688 1.613 -0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
Na2 Sodium diatomic rNaNa 3.079 3.153 0.074
ClNO2 Nitryl chloride rNCl 1.840 1.913 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.936 0.072
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.421 -0.071
He2+ helium dimer cation rHeHe 1.081 1.152 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
SO Sulfur monoxide rSO 1.481 1.551 0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
CuCl Copper monochloride rCuCl 2.051 1.983 -0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.975 -0.068
ClNO2 Nitryl chloride rNCl 1.840 1.907 0.067
O2 Oxygen diatomic rOO 1.208 1.274 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
FNO Nitrosyl fluoride rNF 1.512 1.447 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CuO Copper Monoxide rCuO 1.724 1.661 -0.063
NS Mononitrogen monosulfide rNS 1.497 1.435 -0.063
AsN Arsenic mononitride rNAs 1.618 1.680 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
PF5 Phosphorus pentafluoride rPF 1.534 1.595 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.341 -0.059
C4H10O Ethoxy ethane rCO 1.411 1.469 0.058
CN Cyano radical rCN 1.172 1.114 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
HNO2 Nitrous acid rNO 1.442 1.385 -0.057
SO+ sulfur monoxide cation rOS 1.424 1.481 0.057
ClNO Nitrosyl chloride rNCl 1.975 2.031 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.030 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.051
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
KBr Potassium Bromide rKBr 2.821 2.871 0.050
133 molecules.