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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 M06-2X/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
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
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
Ar2 Argon dimer rArAr 3.758 4.118 0.360
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.389 0.314
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
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
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 1.515 0.290
Be2 Beryllium diatomic rBeBe 2.460 2.748 0.288
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
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
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.134
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.134
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
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
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
CaH Calcium monohydride rHCa 2.003 2.118 0.116
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.783 -0.107
C3H3NO Oxazole rCN 1.395 1.289 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
K2 Potassium dimer rKK 3.905 3.812 -0.093
SiC silicon monocarbide rCSi 1.722 1.643 -0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
CO Carbon monoxide rCO 1.128 1.201 0.073
B2 Boron diatomic rBB 1.590 1.521 -0.069
C2 Carbon diatomic rCC 1.243 1.308 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
BN boron nitride rBN 1.325 1.263 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
83 molecules.