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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
Mg2 Magnesium diatomic rMgMg 3.891 4.435 0.545
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.032 -0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.508 0.397
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
Ar2 Argon dimer rArAr 3.758 4.150 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
C3H3NO Oxazole rCH 1.075 1.397 0.322
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.406 0.319
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
AlP Aluminum monophosphide rAlP 2.400 2.097 -0.303
AlP Aluminum monophosphide rAlP 2.400 2.097 -0.303
AlP Aluminum monophosphide rAlP 2.400 2.097 -0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
Be2 Beryllium diatomic rBeBe 2.460 2.733 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.306 0.266
GaP Gallium monophosphide rPGa 2.450 2.259 -0.191
GaP Gallium monophosphide rPGa 2.450 2.259 -0.191
GaP Gallium monophosphide rPGa 2.450 2.259 -0.191
GaP Gallium monophosphide rPGa 2.450 2.259 -0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.775 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.775 0.179
AlP Aluminum monophosphide rAlP 2.260 2.097 -0.163
AlP Aluminum monophosphide rAlP 2.260 2.097 -0.163
AlP Aluminum monophosphide rAlP 2.260 2.097 -0.163
AlP Aluminum monophosphide rAlP 2.400 2.244 -0.156
AlP Aluminum monophosphide rAlP 2.400 2.244 -0.156
AlP Aluminum monophosphide rAlP 2.400 2.244 -0.156
GaP Gallium monophosphide rPGa 2.110 2.259 0.149
GaP Gallium monophosphide rPGa 2.110 2.259 0.149
GaP Gallium monophosphide rPGa 2.110 2.259 0.149
GaP Gallium monophosphide rPGa 2.110 2.259 0.149
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.103 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.097 -0.123
AlP Aluminum monophosphide rAlP 2.220 2.097 -0.123
AlP Aluminum monophosphide rAlP 2.220 2.097 -0.123
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.297 -0.098
C12H8 biphenylene rCC 1.524 1.433 -0.091
C12H8 biphenylene rCC 1.432 1.521 0.089
C2 Carbon diatomic rCC 1.243 1.326 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.775 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.775 0.079
VO Vanadium monoxide rVO 1.589 1.513 -0.076
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.671 0.068
B2 Boron diatomic rBB 1.590 1.655 0.065
SiF3 Silicon trifluoride radical rFSi 1.565 1.627 0.062
SiF+ silicon monofluoride cation rFSi 1.527 1.587 0.060
LiCl lithium chloride rLiCl 2.021 2.079 0.058
BrO Bromine monoxide rOBr 1.718 1.775 0.058
SiP Silicon monophosphide rSiP 2.078 2.133 0.056
SiF silicon monofluoride rSiF 1.604 1.659 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.053
LiS Lithium monosulfide rLiS 2.150 2.201 0.052
AlC Aluminum carbide rCAl 1.955 2.005 0.050
82 molecules.