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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 MP3=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.762 1.872
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ar2 Argon dimer rArAr 3.758 4.251 0.493
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.391 0.316
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
SiP Silicon monophosphide rSiP 2.078 2.007 -0.071
B2 Boron diatomic rBB 1.590 1.521 -0.069
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
C2 Carbon diatomic rCC 1.243 1.304 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
BN boron nitride rBN 1.325 1.268 -0.057
VO Vanadium monoxide rVO 1.589 1.535 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C3H5 Allyl radical rCC 1.428 1.376 -0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
74 molecules.