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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 B2PLYP=FULLultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.421 2.334
C4H6 1-Methylcyclopropene rCC 1.476 2.259 0.783
S4 Sulfur tetramer rSS 2.155 2.901 0.746
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
C4H6 1-Methylcyclopropene rCH 1.087 1.820 0.733
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
S4 Sulfur tetramer rSS 2.155 2.691 0.536
S4 Sulfur tetramer rSS 2.155 2.691 0.536
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.482
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.515 0.422
C2H4F2 1,2-difluoroethane rCH 1.093 1.504 0.411
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
CH2CHCH2F Allyl Fluoride rHC 1.130 1.493 0.363
Ar2 Argon diatomic rArAr 3.758 4.120 0.362
C3H3NO Isoxazole rCH 1.075 1.420 0.345
ONNO NO dimer rNN 2.236 1.909 -0.327
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
S4 Sulfur tetramer rSS 1.898 2.145 0.247
Ar2+ Argon diatomic cation rArAr 2.320 2.566 0.246
Si2H2 disilyne rSiSi 2.215 1.981 -0.235
C2H2+ acetylene cation rCH 1.077 1.311 0.234
CaO Calcium monoxide rOCa 1.822 2.048 0.226
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
Si2H2 disilyne rSiH 1.668 1.458 -0.210
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
S3 Sulfur trimer rSS 1.917 2.103 0.186
CaS Calcium sulfide rSCa 2.318 2.499 0.181
Si2H2 disilyne rSiH 1.668 1.488 -0.180
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
N2 Nitrogen diatomic rNN 1.098 1.222 0.124
N2 Nitrogen diatomic rNN 1.098 1.222 0.124
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
CaC Calcium monocarbide rCCa 2.302 2.416 0.115
CaBr Calcium monobromide rCaBr 2.594 2.699 0.105
Si2H2 disilyne rSiSi 2.215 2.112 -0.103
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
Si2H2 disilyne rSiSi 2.215 2.122 -0.093
SiP Silicon monophosphide rSiP 2.078 1.995 -0.083
ClOOCl Dichlorine dioxide rOCl 1.704 1.779 0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.674 0.071
C4H8O2 Ethyl acetate rCO 1.448 1.513 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClOOCl Dichlorine dioxide rOO 1.426 1.367 -0.059
CFCl chlorofluoromethylene rCCl 1.714 1.772 0.058
OClO Chlorine dioxide rClO 1.470 1.527 0.058
C2H2+ acetylene cation rCC 1.253 1.310 0.057
Si2H2 disilyne rSiH 1.668 1.725 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
88 molecules.