Molecular Structure Laboratory/Idealized Geometry Database/fullerene C-60

Fullerene



Symmetry: Ih
Optimization program: Gaussian98
Level of theory: RHF/STO-3G
Date: December 3, 2014
Contributor: Lee Daniels. Source

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
C1 6 0.726656 -1.000157 3.300459
C2 6 1.175755 0.382026 3.300459
C3 6 1.410183 -1.940951 2.581756
C4 6 2.281725 0.741377 2.581756
C5 6 2.281725 1.977639 1.817704
C6 6 0.000000 1.236262 3.300459
C7 6 0.000000 2.399147 2.581756
C8 6 1.175755 2.781173 1.817704
C9 6 -0.683527 -2.941108 1.817704
C10 6 -1.410183 -1.940951 2.581756
C11 6 0.683527 -2.941108 1.817704
C12 6 -0.726656 -1.000157 3.300459
C13 6 -1.175755 0.382026 3.300459
C14 6 -2.585938 -1.558925 1.817704
C15 6 -3.008381 -0.258779 1.817704
C16 6 -2.281725 0.741377 2.581756
C17 6 0.726656 -3.399304 -0.581443
C18 6 -0.726656 -3.399304 -0.581443
C19 6 1.410183 -3.177213 0.581443
C20 6 -1.410183 -3.177213 0.581443
C21 6 -2.585938 -2.322977 0.581443
C22 6 -1.175755 -2.781173 -1.817704
C23 6 -2.281725 -1.977639 -1.817704
C24 6 -3.008381 -1.741534 -0.581443
C25 6 3.008381 -1.741534 -0.581443
C26 6 2.281725 -1.977639 -1.817704
C27 6 2.585938 -2.322977 0.581443
C28 6 1.175755 -2.781173 -1.817704
C29 6 0.000000 -2.399147 -2.581756
C30 6 2.281725 -0.741377 -2.581756
C31 6 1.175755 -0.382026 -3.300459
C32 6 0.000000 -1.236262 -3.300459
C33 6 3.008381 -0.258779 1.817704
C34 6 3.457479 0.359351 0.581443
C35 6 2.585938 -1.558925 1.817704
C36 6 3.457479 -0.359351 -0.581443
C37 6 3.008381 0.258779 -1.817704
C38 6 3.008381 1.741534 0.581443
C39 6 2.585938 2.322977 -0.581443
C40 6 2.585938 1.558925 -1.817704
C41 6 -0.726656 1.000157 -3.300459
C42 6 0.726656 1.000157 -3.300459
C43 6 1.410183 1.940951 -2.581756
C44 6 -1.410183 1.940951 -2.581756
C45 6 -3.008381 0.258779 -1.817704
C46 6 -2.281725 -0.741377 -2.581756
C47 6 -1.175755 -0.382026 -3.300459
C48 6 -2.585938 1.558925 -1.817704
C49 6 -3.008381 1.741534 0.581443
C50 6 -3.457479 0.359351 0.581443
C51 6 -3.457479 -0.359351 -0.581443
C52 6 -2.585938 2.322977 -0.581443
C53 6 -0.726656 3.399304 0.581443
C54 6 -1.175755 2.781173 1.817704
C55 6 -2.281725 1.977639 1.817704
C56 6 -1.410183 3.177213 -0.581443
C57 6 0.683527 2.941108 -1.817704
C58 6 1.410183 3.177213 -0.581443
C59 6 0.726656 3.399304 0.581443
C60 6 -0.683527 2.941108 -1.817704
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

N/A

Alternative representation of the geometry with restraints

N/A

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