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 MP3=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.082 -0.458
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.085 -0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.526 0.435
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.082 -0.414
NH3NH3 Ammonia Dimer rCC 1.394 0.996 -0.398
NH3NH3 Ammonia Dimer rCC 1.389 1.001 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
GaP Gallium monophosphide rPGa 2.450 2.075 -0.375
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
C4H8O2 Ethyl acetate rCO 1.203 1.496 0.293
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
Ar2 Argon dimer rArAr 3.758 4.031 0.273
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.250 2.075 -0.175
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
GaP Gallium monophosphide rPGa 2.240 2.075 -0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
Mg2 Magnesium diatomic rMgMg 3.891 3.759 -0.132
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
C3H3NO Oxazole rCN 1.395 1.281 -0.114
C12H8 biphenylene rCC 1.524 1.414 -0.110
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
C5H8O Cyclopentanone rCH 1.095 1.196 0.101
SiP Silicon monophosphide rSiP 2.078 1.996 -0.082
B2 Boron diatomic rBB 1.590 1.514 -0.076
SiC silicon monocarbide rCSi 1.722 1.647 -0.074
C12H8 biphenylene rCC 1.432 1.502 0.070
VO Vanadium monoxide rVO 1.589 1.520 -0.070
FNO2 Nitryl fluoride rNF 1.467 1.398 -0.069
CHCCH2CH3 1-Butyne rCC 1.457 1.526 0.069
BN boron nitride rBN 1.325 1.262 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
C2 Carbon diatomic rCC 1.243 1.302 0.059
Be2 Beryllium diatomic rBeBe 2.460 2.401 -0.059
C3H5 Allyl radical rCC 1.428 1.371 -0.057
BH Boron monohydride rBH 1.232 1.180 -0.052
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
77 molecules.