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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 MP2=FULL/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
Be2 Beryllium diatomic rBeBe 2.460 1.794 -0.666
Ar2 Argon dimer rArAr 3.758 4.337 0.579
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
Mg2 Magnesium diatomic rMgMg 3.891 4.314 0.424
Mg2 Magnesium diatomic rMgMg 3.891 4.314 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
GaP Gallium monophosphide rPGa 2.450 2.047 -0.403
GaP Gallium monophosphide rPGa 2.450 2.047 -0.403
GaP Gallium monophosphide rPGa 2.450 2.047 -0.403
GaP Gallium monophosphide rPGa 2.450 2.047 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
AlP Aluminum monophosphide rAlP 2.400 2.047 -0.353
AlP Aluminum monophosphide rAlP 2.400 2.047 -0.353
AlP Aluminum monophosphide rAlP 2.400 2.047 -0.353
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
C3H3NO Oxazole rCH 1.075 1.387 0.312
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
Ne2 Neon dimer rNeNe 3.100 2.818 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
FO2 Dioxygen monofluoride rFO 1.649 1.375 -0.274
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
AlP Aluminum monophosphide rAlP 2.260 2.047 -0.213
AlP Aluminum monophosphide rAlP 2.260 2.047 -0.213
AlP Aluminum monophosphide rAlP 2.260 2.047 -0.213
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.252 0.212
AlP Aluminum monophosphide rAlP 2.400 2.192 -0.208
AlP Aluminum monophosphide rAlP 2.400 2.192 -0.208
AlP Aluminum monophosphide rAlP 2.400 2.192 -0.208
B2 Boron diatomic rBB 1.590 1.385 -0.205
GaP Gallium monophosphide rPGa 2.250 2.047 -0.203
GaP Gallium monophosphide rPGa 2.250 2.047 -0.203
GaP Gallium monophosphide rPGa 2.250 2.047 -0.203
GaP Gallium monophosphide rPGa 2.250 2.047 -0.203
GaP Gallium monophosphide rPGa 2.240 2.047 -0.193
GaP Gallium monophosphide rPGa 2.240 2.047 -0.193
GaP Gallium monophosphide rPGa 2.240 2.047 -0.193
GaP Gallium monophosphide rPGa 2.240 2.047 -0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
AlP Aluminum monophosphide rAlP 2.220 2.047 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.047 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.047 -0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.068 -0.172
AlN Aluminum nitride rNAl 1.786 1.635 -0.152
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.677 -0.147
FO Oxygen monofluoride rFO 1.354 1.498 0.144
CH3CH2O Ethoxy radical rCC 1.521 1.379 -0.142
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
ClFO3 Perchloryl fluoride rFCl 1.598 1.711 0.113
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
BC boron monocarbide rBC 1.491 1.385 -0.107
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
C12H8 biphenylene rCC 1.524 1.422 -0.102
C12H8 biphenylene rCC 1.524 1.422 -0.102
LiO lithium oxide rLiO 1.688 1.589 -0.100
LiO lithium oxide rLiO 1.688 1.589 -0.100
ClNO Nitrosyl chloride rNCl 1.975 2.074 0.099
GaP Gallium monophosphide rPGa 2.110 2.209 0.099
GaP Gallium monophosphide rPGa 2.110 2.209 0.099
GaP Gallium monophosphide rPGa 2.110 2.209 0.099
GaP Gallium monophosphide rPGa 2.110 2.209 0.099
C3H3NO Oxazole rCN 1.395 1.299 -0.096
BrNO Nitrosyl bromide rNBr 2.140 2.233 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
SiP Silicon monophosphide rSiP 2.078 1.987 -0.091
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
VO Vanadium monoxide rVO 1.589 1.502 -0.088
ZnS Zinc sulfide rSZn 2.046 2.134 0.087
NaK Sodium Potassium rNaK 3.589 3.503 -0.086
Si2 Silicon diatomic rSiSi 2.246 2.163 -0.083
PS phosphorus sulfide rPS 1.900 1.817 -0.083
PS phosphorus sulfide rPS 1.900 1.817 -0.083
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.074
F2+ flourine diatomic cation rFF 1.322 1.395 0.073
SeO Selenium monoxide rSeO 1.639 1.711 0.072
HNO2 Nitrous acid rNO 1.442 1.371 -0.071
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.783 0.070
SF Monosulfur monofluoride rSF 1.599 1.670 0.070
AlP Aluminum monophosphide rAlP 2.260 2.192 -0.068
AlP Aluminum monophosphide rAlP 2.260 2.192 -0.068
AlP Aluminum monophosphide rAlP 2.260 2.192 -0.068
LiK Lithium Potassium rLiK 3.270 3.337 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
SOCl2 thionyl chloride rSCl 2.076 2.141 0.065
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.759 -0.065
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
GaP Gallium monophosphide rPGa 2.110 2.047 -0.063
GaP Gallium monophosphide rPGa 2.110 2.047 -0.063
GaP Gallium monophosphide rPGa 2.110 2.047 -0.063
GaP Gallium monophosphide rPGa 2.110 2.047 -0.063
TiH Titanium monohydride rHTi 1.785 1.722 -0.063
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
ScH Scandium monohydride rHSc 1.775 1.714 -0.061
IF Iodine monofluoride rFI 1.910 1.969 0.059
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
LiCl- lithium chloride anion rLiCl 2.180 2.123 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaLi lithium sodium rLiNa 2.889 2.941 0.052
I2 Iodine diatomic rII 2.665 2.718 0.052
CuO Copper Monoxide rCuO 1.724 1.672 -0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
Na2Cl2 Disodium dichloride rNaCl 2.584 2.532 -0.052
As2 Arsenic diatomic rAsAs 2.103 2.154 0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
157 molecules.