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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
Mg2 Magnesium diatomic rMgMg 3.891 4.446 0.556
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
Ar2 Argon dimer rArAr 3.758 4.167 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.510 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
C3H3NO Oxazole rCH 1.075 1.398 0.323
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
AlP Aluminum monophosphide rAlP 2.400 2.099 -0.301
AlP Aluminum monophosphide rAlP 2.400 2.099 -0.301
AlP Aluminum monophosphide rAlP 2.400 2.099 -0.301
Be2 Beryllium diatomic rBeBe 2.460 2.761 0.301
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
AlP Aluminum monophosphide rAlP 2.260 2.099 -0.161
AlP Aluminum monophosphide rAlP 2.260 2.099 -0.161
AlP Aluminum monophosphide rAlP 2.260 2.099 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
Na2 Sodium diatomic rNaNa 3.079 3.198 0.119
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.298 -0.098
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.524 1.434 -0.090
C2 Carbon diatomic rCC 1.243 1.327 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
VO Vanadium monoxide rVO 1.589 1.516 -0.073
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.672 0.069
B2 Boron diatomic rBB 1.590 1.656 0.066
SiF3 Silicon trifluoride radical rFSi 1.565 1.628 0.063
SiF+ silicon monofluoride cation rFSi 1.527 1.587 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.060
BrO Bromine monoxide rOBr 1.718 1.776 0.058
SiP Silicon monophosphide rSiP 2.078 2.134 0.057
SiF silicon monofluoride rSiF 1.604 1.660 0.056
LiS Lithium monosulfide rLiS 2.150 2.204 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
AlC Aluminum carbide rCAl 1.955 2.007 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.589 0.050
85 molecules.