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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 B3LYPultrafine/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FO2 Dioxygen monofluoride rFO 1.649 2.999 1.350
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.060 1.236
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Ar2 Argon dimer rArAr 3.758 4.799 1.041
H2ONH3 Water Ammonia Dimer rNH 2.983 1.969 -1.014
VO Vanadium monoxide rVO 1.589 0.765 -0.824
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
ONNO NO dimer rNN 2.236 1.589 -0.647
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
Ne2 Neon dimer rNeNe 3.100 2.708 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.030 0.329
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.389 0.314
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
Si2 Silicon diatomic rSiSi 2.246 2.061 -0.185
N2O3 Dinitrogen trioxide rNN 1.864 1.681 -0.183
Al2 Aluminum diatomic rAlAl 2.701 2.521 -0.181
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.289 -0.107
P2+ phosphorus dimer cation rPP 1.986 1.882 -0.104
AlN Aluminum nitride rNAl 1.786 1.690 -0.096
N2O4 Dinitrogen tetroxide rNN 1.782 1.689 -0.093
NO3 Nitrogen trioxide rNO 1.238 1.329 0.091
NO3 Nitrogen trioxide rNO 1.238 1.329 0.091
B2 Boron diatomic rBB 1.590 1.500 -0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
B2 Boron diatomic rBB 1.590 1.516 -0.074
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
S2Cl2 Disulfur dichloride rSS 1.931 2.000 0.069
He2+ helium dimer cation rHeHe 1.081 1.148 0.067
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.066
FNO3 Fluorine nitrate rNO 1.507 1.441 -0.066
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
BN boron nitride rBN 1.325 1.261 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
C2 Carbon diatomic rCC 1.243 1.301 0.059
C2 Carbon diatomic rCC 1.243 1.301 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
HNO2 Nitrous acid rNO 1.442 1.385 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
NaLi lithium sodium rLiNa 2.889 2.943 0.054
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.831 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
79 molecules.