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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
Mg2 Magnesium diatomic rMgMg 3.891 4.486 0.596
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.530 0.441
CH3CH2SH ethanethiol rCH 1.092 1.530 0.438
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.033 -0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
Ar2 Argon dimer rArAr 3.758 4.132 0.374
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
GaP Gallium monophosphide rPGa 2.450 2.105 -0.345
C3H3NO Oxazole rCH 1.075 1.403 0.328
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
AlP Aluminum monophosphide rAlP 2.400 2.105 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.105 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.105 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.530 -0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.308 0.268
ClF3 Chlorine trifluoride rFCl 1.597 1.821 0.224
ClF3 Chlorine trifluoride rFCl 1.597 1.821 0.224
BeO beryllium oxide rBeO 1.331 1.525 0.194
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
Be2 Beryllium diatomic rBeBe 2.460 2.617 0.157
AlP Aluminum monophosphide rAlP 2.260 2.105 -0.155
AlP Aluminum monophosphide rAlP 2.260 2.105 -0.155
AlP Aluminum monophosphide rAlP 2.260 2.105 -0.155
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 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.110 2.258 0.148
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
GaP Gallium monophosphide rPGa 2.250 2.105 -0.145
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.744 0.141
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
GaP Gallium monophosphide rPGa 2.240 2.105 -0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.107 -0.133
C5H8O Cyclopentanone rCH 1.095 1.221 0.126
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
ClF3 Chlorine trifluoride rFCl 1.697 1.821 0.124
ClF3 Chlorine trifluoride rFCl 1.697 1.821 0.124
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
C2 Carbon diatomic rCC 1.243 1.343 0.101
ScO Scandium monoxide rOSc 1.668 1.768 0.100
VO Vanadium monoxide rVO 1.589 1.491 -0.099
C12H8 biphenylene rCC 1.432 1.521 0.089
AsN Arsenic mononitride rNAs 1.618 1.707 0.089
C3H3NO Oxazole rCN 1.395 1.309 -0.086
C12H8 biphenylene rCC 1.524 1.439 -0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.793 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
SiF+ silicon monofluoride cation rFSi 1.527 1.605 0.079
SO2 Sulfur dioxide rSO 1.432 1.510 0.078
PO Phosphorus monoxide rPO 1.476 1.553 0.077
F2SO Thionyl Fluoride rFS 1.585 1.663 0.077
SiF3 Silicon trifluoride radical rFSi 1.565 1.637 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.608 0.069
FNO2 Nitryl fluoride rNF 1.467 1.536 0.069
SiF silicon monofluoride rSiF 1.604 1.671 0.067
SiP Silicon monophosphide rSiP 2.078 2.144 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
PS phosphorus sulfide rPS 1.900 1.964 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.089 0.059
SCl sulfur monochloride rSCl 1.975 2.034 0.059
SCl sulfur monochloride rSCl 1.975 2.034 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.058
Li2 Lithium diatomic rLiLi 2.673 2.730 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.461 0.056
BrO Bromine monoxide rOBr 1.718 1.773 0.055
NS Mononitrogen monosulfide rNS 1.497 1.552 0.055
LiS Lithium monosulfide rLiS 2.150 2.205 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
HCNO fulminic acid rHC 1.027 1.082 0.055
C3 carbon trimer rCC 1.277 1.332 0.055
P2 Phosphorus diatomic rPP 1.893 1.947 0.054
F2SO Thionyl Fluoride rOS 1.413 1.466 0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.649 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.682 0.052
C2 Carbon diatomic rCC 1.243 1.295 0.052
AlC Aluminum carbide rCAl 1.955 2.007 0.052
GeF+ Germanium monofluoride cation rFGe 1.665 1.717 0.051
110 molecules.