return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 M06-2X/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Ne2 Neon dimer rNeNe 3.100 2.569 -0.531
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.387 0.312
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
Be2 Beryllium diatomic rBeBe 2.460 2.767 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Ar2 Argon dimer rArAr 3.758 3.999 0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
CaH Calcium monohydride rHCa 2.003 2.119 0.116
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
C3H3NO Oxazole rCN 1.395 1.288 -0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
K2 Potassium dimer rKK 3.905 3.813 -0.092
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
CO Carbon monoxide rCO 1.128 1.203 0.075
B2 Boron diatomic rBB 1.590 1.520 -0.070
C2 Carbon diatomic rCC 1.243 1.307 0.065
BN boron nitride rBN 1.325 1.263 -0.062
FNO2 Nitryl fluoride rNF 1.467 1.407 -0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
ScH Scandium monohydride rHSc 1.775 1.725 -0.050
84 molecules.