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 MP4=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
Ar2 Argon dimer rArAr 3.758 4.163 0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.418 0.331
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
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Mg2 Magnesium diatomic rMgMg 3.891 4.155 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.184
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.184
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
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
K2 Potassium dimer rKK 3.905 4.065 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
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
CaH Calcium monohydride rHCa 2.003 2.142 0.140
C5H8O Cyclopentanone rCH 1.095 1.225 0.130
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
GaP Gallium monophosphide rPGa 2.110 2.226 0.116
BeO beryllium oxide rBeO 1.331 1.443 0.112
C12H8 biphenylene rCC 1.524 1.428 -0.096
VO Vanadium monoxide rVO 1.589 1.499 -0.090
C2 Carbon diatomic rCC 1.243 1.329 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.685 0.082
AsN Arsenic mononitride rNAs 1.618 1.698 0.080
ScO Scandium monoxide rOSc 1.668 1.748 0.080
C12H8 biphenylene rCC 1.432 1.511 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
B2 Boron diatomic rBB 1.590 1.526 -0.064
Na2 Sodium diatomic rNaNa 3.079 3.142 0.064
SO2 Sulfur dioxide rSO 1.432 1.491 0.059
SiP Silicon monophosphide rSiP 2.078 2.135 0.057
O2 Oxygen diatomic rOO 1.208 1.264 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
PS phosphorus sulfide rPS 1.900 1.953 0.053
LiH Lithium Hydride rLiH 1.595 1.647 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.591 0.052
O2+ diatomic oxygen cation rOO 1.116 1.168 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.647 0.050
ClF3 Chlorine trifluoride rFCl 1.597 1.647 0.050
85 molecules.