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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 B2PLYP/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C6H5CN phenyl cyanide rHC 1.080 6.451 5.372
C6H5CN phenyl cyanide rCC 1.397 5.371 3.974
C3H6O 2-Propen-1-ol rCH 1.078 4.786 3.708
C3H6O 2-Propen-1-ol rCC 1.337 4.096 2.759
C5H8 Ethenylcyclopropane rCC 1.475 3.764 2.289
C4H6 Bicyclo[1.1.0]butane rCH 1.093 3.251 2.158
C3H6O 2-Propen-1-ol rCH 1.102 3.200 2.098
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.459 1.927
H2SO4 Sulfuric acid rOH 0.970 2.852 1.882
C4H8S Thiophene, tetrahydro- rCC 1.532 3.296 1.764
C3H6O 2-Propen-1-ol rCC 1.502 3.200 1.698
C3H6O 2-Propen-1-ol rCH 1.096 2.752 1.656
C3H6O 2-Propen-1-ol rCH 1.092 2.494 1.402
C6H5CN phenyl cyanide rCC 1.388 2.787 1.399
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.423 1.306
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.238 1.167
C2H6O2 1,2-Ethanediol rOH 0.950 2.090 1.140
C3H6O 2-Propen-1-ol rCO 1.428 2.504 1.076
C6H5CN phenyl cyanide rHC 1.080 2.148 1.068
C6H5CN phenyl cyanide rHC 1.082 2.147 1.065
C6H5CN phenyl cyanide rCC 1.451 2.422 0.971
C2H6O2 1,2-Ethanediol rCO 1.420 2.358 0.938
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.352 0.922
H2ONH3 Water Ammonia Dimer rNH 2.983 2.063 -0.920
C2H6O2 1,2-Ethanediol rCH 1.093 1.948 0.855
CaF Calcuium monofluoride rFCa 1.967 2.741 0.774
C3H6O 2-Propen-1-ol rCH 1.091 1.848 0.757
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.167 0.721
C4H8S Thiophene, tetrahydro- rCH 1.117 1.837 0.720
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.169 0.677
Na2Cl2 Disodium dichloride rNaCl 2.584 3.241 0.657
ONNO NO dimer rNN 2.236 1.586 -0.650
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
AsH3 Arsine rHAs 1.511 1.916 0.405
C4H6O2 2,3-Butanedione rCH 1.114 1.489 0.375
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.156 0.321
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
C6H5CN phenyl cyanide rCN 1.158 1.399 0.240
B2 Boron diatomic rBB 1.590 1.362 -0.228
B2F4 Diboron tetrafluoride rBB 1.720 1.500 -0.220
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.574 -0.203
C2H6O2S Dimethyl sulfone rSO 1.431 1.632 0.201
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Al2 Aluminum diatomic rAlAl 2.701 2.526 -0.175
C4H4N2O2 Uracil rHN 0.836 1.004 0.168
C5H8 Ethenylcyclopropane rCC 1.334 1.497 0.163
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2 Boron diatomic rBB 1.590 1.434 -0.156
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
C4H4N2O2 Uracil rHC 0.931 1.075 0.144
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
ClOOCl Dichlorine dioxide rOCl 1.704 1.573 -0.132
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.131
C4H4N2O2 Uracil rHN 0.877 1.007 0.130
NO3 Nitrogen trioxide rNO 1.238 1.361 0.123
C4H4N2O2 Uracil rHC 0.957 1.080 0.123
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
PF3 Phosphorus trifluoride rPF 1.561 1.676 0.115
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
AlN Aluminum nitride rNAl 1.786 1.679 -0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
B2 Boron diatomic rBB 1.590 1.490 -0.100
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.424 0.096
BH3NH3 borane ammonia rBN 1.645 1.551 -0.094
S8 Octasulfur rSS 2.059 1.973 -0.086
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
C3H3N3 1,3,5-Triazine rCN 1.338 1.419 0.081
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
NO+ nitric oxide cation rNO 1.066 1.141 0.076
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.418 -0.074
LiCl- lithium chloride anion rLiCl 2.180 2.106 -0.074
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
HOCO+ Hydrocarboxyl cation rCO 1.140 1.211 0.071
ClFO3 Perchloryl fluoride rFCl 1.598 1.669 0.071
Be2 Beryllium diatomic rBeBe 2.460 2.531 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.070
C2 Carbon diatomic rCC 1.243 1.310 0.067
NaLi lithium sodium rLiNa 2.889 2.956 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.978 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
He2+ helium dimer cation rHeHe 1.081 1.144 0.064
ClNO2 Nitryl chloride rNCl 1.840 1.904 0.064
BH3NH3 borane ammonia rHN 1.010 0.947 -0.064
PCl5 Phosphorus pentachloride rPCl 2.214 2.152 -0.062
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.340 -0.060
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.213 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
ClOOCl Dichlorine dioxide rOO 1.426 1.369 -0.057
C4H10O Ethoxy ethane rCO 1.411 1.466 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
109 molecules.