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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.3507 -1.5476 0.0000   -0.8647 -2.6783 0.0000
C2 -1.4109 -1.0356 0.0000   -0.6219 -1.6359 0.0000
H3 -2.1053 1.0628 0.0000   1.5857 -1.7456 0.0000
C4 -1.2757 0.3853 0.0000   0.7115 -1.1267 0.0000
C5 0.0000 0.8070 0.0000   0.7778 0.2152 0.0000
H6 -0.0447 -2.7202 0.0000   -2.6097 -0.7684 0.0000
C7 -0.2306 -1.6691 0.0000   -1.5471 -0.6673 0.0000
S8 1.0637 -0.5466 0.0000   -0.8104 0.8794 0.0000
H9 -0.3174 2.9092 0.0000   2.8885 0.4699 0.0000
H10 1.1172 2.4154 0.8747   2.0300 1.7209 0.8747
H11 1.1172 2.4154 -0.8747   2.0300 1.7209 -0.8747
C12 0.5112 2.2140 0.0000   1.9975 1.0831 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 C5 H6 C7 S8 H9 H10 H11 C12
H1 1.0703 2.6219 2.2117 3.3272 2.5870 2.1236 3.5581 4.8987 5.3383 5.3383 4.7265
C2 1.0703 2.2103 1.4273 2.3207 2.1689 1.3395 2.5224 4.0936 4.3664 4.3664 3.7755
H3 2.6219 2.2103 1.0711 2.1208 4.3078 3.3132 3.5542 2.5701 3.6027 3.6027 2.8586
C4 2.2117 1.4273 1.0711 1.3436 3.3405 2.3049 2.5181 2.6997 3.2577 3.2577 2.5568
C5 3.3272 2.3207 2.1208 1.3436 3.5275 2.4868 1.7215 2.1260 2.1448 2.1448 1.4970
H6 2.5870 2.1689 4.3078 3.3405 3.5275 1.0674 2.4399 5.6360 5.3375 5.3375 4.9654
C7 2.1236 1.3395 3.3132 2.3049 2.4868 1.0674 1.7133 4.5791 4.3892 4.3892 3.9533
S8 3.5581 2.5224 3.5542 2.5181 1.7215 2.4399 1.7133 3.7215 3.0889 3.0889 2.8153
H9 4.8987 4.0936 2.5701 2.6997 2.1260 5.6360 4.5791 3.7215 1.7513 1.7513 1.0816
H10 5.3383 4.3664 3.6027 3.2577 2.1448 5.3375 4.3892 3.0889 1.7513 1.7494 1.0830
H11 5.3383 4.3664 3.6027 3.2577 2.1448 5.3375 4.3892 3.0889 1.7513 1.7494 1.0830
C12 4.7265 3.7755 2.8586 2.5568 1.4970 4.9654 3.9533 2.8153 1.0816 1.0830 1.0830
Maximum atom distance is 5.6360Å 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 113.731 C2 C7 S8 110.842
C4 C2 C7 112.788 C4 C5 S8 109.866
C4 C5 C12 128.264 C5 S8 C7 92.773
S8 C5 C12 121.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 124.013 H1 C2 C7 123.198
C2 C4 H3 123.804 C2 C7 H6 128.255
H3 C4 C5 122.466 C5 C12 H9 110.027
C5 C12 H10 111.461 C5 C12 H11 111.461
H6 C7 S8 120.904 H9 C12 H10 108.009
H9 C12 H11 108.009 H10 C12 H11 107.735

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