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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

B1B95/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.3878 -1.5556 0.0000   -0.8553 -2.7185 0.0000
C2 -1.4331 -1.0327 0.0000   -0.6087 -1.6582 0.0000
H3 -2.1429 1.0740 0.0000   1.6113 -1.7746 0.0000
C4 -1.3000 0.3839 0.0000   0.7198 -1.1486 0.0000
C5 0.0000 0.8121 0.0000   0.7821 0.2187 0.0000
H6 -0.0266 -2.7390 0.0000   -2.6307 -0.7631 0.0000
C7 -0.2275 -1.6714 0.0000   -1.5485 -0.6691 0.0000
S8 1.0784 -0.5472 0.0000   -0.8173 0.8912 0.0000
H9 -0.3196 2.9183 0.0000   2.8966 0.4779 0.0000
H10 1.1357 2.4200 0.8863   2.0248 1.7454 0.8863
H11 1.1357 2.4200 -0.8863   2.0248 1.7454 -0.8863
C12 0.5192 2.2109 0.0000   1.9895 1.0953 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 C5 H6 C7 S8 H9 H10 H11 C12
H1 1.0885 2.6410 2.2238 3.3627 2.6411 2.1634 3.6099 4.9289 5.3858 5.3858 4.7579
C2 1.0885 2.2230 1.4229 2.3361 2.2113 1.3643 2.5580 4.1049 4.3938 4.3938 3.7858
H3 2.6410 2.2230 1.0893 2.1589 4.3609 3.3475 3.6062 2.5935 3.6533 3.6533 2.8947
C4 2.2238 1.4229 1.0893 1.3687 3.3726 2.3184 2.5542 2.7174 3.2961 3.2961 2.5783
C5 3.3627 2.3361 2.1589 1.3687 3.5513 2.4940 1.7351 2.1303 2.1589 2.1589 1.4920
H6 2.6411 2.2113 4.3609 3.3726 3.5513 1.0863 2.4547 5.6649 5.3621 5.3621 4.9800
C7 2.1634 1.3643 3.3475 2.3184 2.4940 1.0863 1.7232 4.5907 4.4027 4.4027 3.9535
S8 3.6099 2.5580 3.6062 2.5542 1.7351 2.4547 1.7232 3.7368 3.0973 3.0973 2.8142
H9 4.9289 4.1049 2.5935 2.7174 2.1303 5.6649 4.5907 3.7368 1.7754 1.7754 1.0973
H10 5.3858 4.3938 3.6533 3.2961 2.1589 5.3621 4.4027 3.0973 1.7754 1.7726 1.0997
H11 5.3858 4.3938 3.6533 3.2961 2.1589 5.3621 4.4027 3.0973 1.7754 1.7726 1.0997
C12 4.7579 3.7858 2.8947 2.5783 1.4920 4.9800 3.9535 2.8142 1.0973 1.0997 1.0997
Maximum atom distance is 5.6649Å 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 113.598 C2 C7 S8 111.359
C4 C2 C7 112.548 C4 C5 S8 110.195
C4 C5 C12 128.595 C5 S8 C7 92.299
S8 C5 C12 121.210
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 124.079 H1 C2 C7 123.373
C2 C4 H3 123.939 C2 C7 H6 128.572
H3 C4 C5 122.463 C5 C12 H9 109.778
C5 C12 H10 111.922 C5 C12 H11 111.922
H6 C7 S8 120.069 H9 C12 H10 107.819
H9 C12 H11 107.819 H10 C12 H11 107.400

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