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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 MP4=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.544 0.453
CH3CH2SH ethanethiol rCH 1.089 1.533 0.444
CH3CH2SH ethanethiol rCH 1.092 1.533 0.441
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
Mg2 Magnesium diatomic rMgMg 3.891 4.243 0.353
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
GaP Gallium monophosphide rPGa 2.450 2.109 -0.341
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.428 0.341
C3H3NO Oxazole rCH 1.075 1.406 0.331
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.535 0.310
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
CH3CH2SH ethanethiol rCS 1.820 1.533 -0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
ClF3 Chlorine trifluoride rFCl 1.597 1.812 0.216
ClF3 Chlorine trifluoride rFCl 1.597 1.812 0.216
Ar2 Argon dimer rArAr 3.758 3.968 0.210
GaP Gallium monophosphide rPGa 2.450 2.269 -0.181
GaP Gallium monophosphide rPGa 2.450 2.269 -0.181
GaP Gallium monophosphide rPGa 2.450 2.269 -0.181
GaP Gallium monophosphide rPGa 2.450 2.269 -0.181
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
GaP Gallium monophosphide rPGa 2.110 2.269 0.159
GaP Gallium monophosphide rPGa 2.110 2.269 0.159
GaP Gallium monophosphide rPGa 2.110 2.269 0.159
GaP Gallium monophosphide rPGa 2.110 2.269 0.159
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.400 2.257 -0.143
AlP Aluminum monophosphide rAlP 2.400 2.257 -0.143
AlP Aluminum monophosphide rAlP 2.400 2.257 -0.143
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
GaP Gallium monophosphide rPGa 2.250 2.109 -0.141
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.744 0.141
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
GaP Gallium monophosphide rPGa 2.240 2.109 -0.131
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.116 -0.124
ClF3 Chlorine trifluoride rFCl 1.697 1.812 0.116
ClF3 Chlorine trifluoride rFCl 1.697 1.812 0.116
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.824 0.111
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
FNO2 Nitryl fluoride rNF 1.467 1.577 0.110
Na2 Sodium diatomic rNaNa 3.079 3.186 0.107
C2 Carbon diatomic rCC 1.243 1.345 0.102
ScO Scandium monoxide rOSc 1.668 1.765 0.097
BeO beryllium oxide rBeO 1.331 1.426 0.095
VO Vanadium monoxide rVO 1.589 1.496 -0.093
AsN Arsenic mononitride rNAs 1.618 1.711 0.093
F2SO Thionyl Fluoride rFS 1.585 1.677 0.092
SO2 Sulfur dioxide rSO 1.432 1.520 0.088
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
C3H3NO Oxazole rCN 1.395 1.311 -0.084
PO Phosphorus monoxide rPO 1.476 1.559 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.077
B2 Boron diatomic rBB 1.590 1.665 0.075
SiF silicon monofluoride rSiF 1.604 1.678 0.074
Cl2 Chlorine diatomic rClCl 1.988 2.059 0.071
SiF+ silicon monofluoride cation rFSi 1.527 1.598 0.071
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.610 0.071
SiP Silicon monophosphide rSiP 2.078 2.149 0.071
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
SCl sulfur monochloride rSCl 1.975 2.043 0.067
SCl sulfur monochloride rSCl 1.975 2.043 0.067
PS phosphorus sulfide rPS 1.900 1.967 0.067
SF Monosulfur monofluoride rSF 1.599 1.666 0.067
BeCl2 Beryllium chloride rBeCl 1.750 1.817 0.067
AlC Aluminum carbide rCAl 1.955 2.021 0.066
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.661 0.065
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.064
F2SO Thionyl Fluoride rOS 1.413 1.476 0.063
H2S2 Disulfane rSS 2.056 2.118 0.062
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.657 0.061
GaCl Gallium monochloride rClGa 2.202 2.260 0.059
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.464 0.059
P2 Phosphorus diatomic rPP 1.893 1.951 0.058
C3 carbon trimer rCC 1.277 1.334 0.057
C3 carbon trimer rCC 1.277 1.334 0.057
GaAs Gallium arsenide rGaAs 2.530 2.585 0.055
C2 Carbon diatomic rCC 1.243 1.296 0.054
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.462 0.053
SiH2Cl2 dichlorosilane rSiCl 2.033 2.086 0.053
HCNO fulminic acid rHC 1.027 1.080 0.053
NS Mononitrogen monosulfide rNS 1.497 1.550 0.053
SF5Cl sulfur chloropentafluoride rFS 1.576 1.629 0.053
NaS Sodium sulfide rNaS 2.489 2.541 0.052
ScH Scandium monohydride rHSc 1.775 1.723 -0.052
AsF Arsenic monofluoride rFAs 1.736 1.787 0.051
PBr3 Phosphorus tribromide rPBr 2.220 2.271 0.051
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
NaCl Sodium Chloride rNaCl 2.361 2.411 0.050
113 molecules.