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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 B2PLYP=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ar2 Argon dimer rArAr 3.758 3.948 0.190
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
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.158
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
C12H8 biphenylene rCC 1.524 1.417 -0.107
C3H3NO Oxazole rCN 1.395 1.290 -0.105
B2 Boron diatomic rBB 1.590 1.515 -0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.308 0.065
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.058
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
69 molecules.