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Geometry for C5H6S (Thiophene, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 INChIKey=XQQBUAPQHNYYRS-UHFFFAOYSA-N

B3LYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.4517 -1.4778 0.0000   -0.7753 -2.7557 0.0000
C2 -1.4790 -1.0004 0.0000   -0.5727 -1.6913 0.0000
H3 -2.1303 1.1281 0.0000   1.6523 -1.7551 0.0000
C4 -1.3020 0.4286 0.0000   0.7583 -1.1418 0.0000
C5 0.0000 0.8438 0.0000   0.8137 0.2236 0.0000
H6 -0.1495 -2.7668 0.0000   -2.6282 -0.8774 0.0000
C7 -0.3102 -1.7002 0.0000   -1.5572 -0.7497 0.0000
S8 1.1177 -0.5959 0.0000   -0.8708 0.9198 0.0000
H9 -0.2678 2.9587 0.0000   2.9239 0.5258 0.0000
H10 1.1726 2.4293 0.8840   2.0317 1.7744 0.8840
H11 1.1726 2.4293 -0.8840   2.0317 1.7744 -0.8840
C12 0.5531 2.2338 0.0000   2.0073 1.1253 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 C5 H6 C7 S8 H9 H10 H11 C12
H1 1.0835 2.6257 2.2263 3.3765 2.6384 2.1530 3.6767 4.9449 5.4020 5.4020 4.7754
C2 1.0835 2.2260 1.4400 2.3641 2.2108 1.3623 2.6281 4.1403 4.4244 4.4244 3.8197
H3 2.6257 2.2260 1.0842 2.1492 4.3696 3.3633 3.6771 2.6115 3.6583 3.6583 2.9022
C4 2.2263 1.4400 1.0842 1.3666 3.3968 2.3485 2.6276 2.7333 3.3027 3.3027 2.5884
C5 3.3765 2.3641 2.1492 1.3666 3.6137 2.5629 1.8226 2.1318 2.1610 2.1610 1.4959
H6 2.6384 2.2108 4.3696 3.3968 3.6137 1.0786 2.5137 5.7267 5.4340 5.4340 5.0497
C7 2.1530 1.3623 3.3633 2.3485 2.5629 1.0786 1.8051 4.6591 4.4758 4.4758 4.0276
S8 3.6767 2.6281 3.6771 2.6276 1.8226 2.5137 1.8051 3.8151 3.1522 3.1522 2.8854
H9 4.9449 4.1403 2.6115 2.7333 2.1318 5.7267 4.6591 3.8151 1.7710 1.7710 1.0952
H10 5.4020 4.4244 3.6583 3.3027 2.1610 5.4340 4.4758 3.1522 1.7710 1.7681 1.0970
H11 5.4020 4.4244 3.6583 3.3027 2.1610 5.4340 4.4758 3.1522 1.7710 1.7681 1.0970
C12 4.7754 3.8197 2.9022 2.5884 1.4959 5.0497 4.0276 2.8854 1.0952 1.0970 1.0970
Maximum atom distance is 5.7267Å between atoms H6 and H9.
picture of Thiophene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C5 114.753 C2 C7 S8 111.372
C4 C2 C7 113.846 C4 C5 S8 110.134
C4 C5 C12 129.389 C5 S8 C7 89.895
S8 C5 C12 120.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 123.205 H1 C2 C7 122.949
C2 C4 H3 123.118 C2 C7 H6 129.479
H3 C4 C5 122.129 C5 C12 H9 109.748
C5 C12 H10 111.985 C5 C12 H11 111.985
H6 C7 S8 119.149 H9 C12 H10 107.776
H9 C12 H11 107.776 H10 C12 H11 107.384

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.