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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.496 0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
Ar2 Argon dimer rArAr 3.758 4.091 0.333
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.387 0.312
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
NaK Sodium Potassium rNaK 3.589 3.414 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
CaH Calcium monohydride rHCa 2.003 2.167 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
C3H3NO Oxazole rCN 1.395 1.284 -0.112
C12H8 biphenylene rCC 1.524 1.416 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
Na2 Sodium diatomic rNaNa 3.079 2.988 -0.091
K2 Potassium dimer rKK 3.905 3.817 -0.088
B2 Boron diatomic rBB 1.590 1.513 -0.077
C12H8 biphenylene rCC 1.432 1.507 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
BN boron nitride rBN 1.325 1.257 -0.068
CO Carbon monoxide rCO 1.128 1.193 0.065
B2 Boron diatomic rBB 1.590 1.648 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
C2 Carbon diatomic rCC 1.243 1.298 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
79 molecules.