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Geometry for C5H6S (Thiophene, 3-methyl-) 1A' CS

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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.2185 0.7911 0.0000   0.6668 -2.2590 0.0000
C2 -1.2580 0.2869 0.0000   0.2166 -1.2719 0.0000
C3 0.0000 0.9856 0.0000   0.9841 -0.0547 0.0000
C4 1.0540 0.1122 0.0000   0.1705 1.0461 0.0000
H5 -1.8947 -1.8230 0.0000   -1.9253 -1.7906 0.0000
C6 -1.1169 -1.0717 0.0000   -1.1320 -1.0557 0.0000
S7 0.5491 -1.5471 0.0000   -1.5143 0.6341 0.0000
H8 1.1645 2.7993 0.0000   2.8596 1.0074 0.0000
H9 -0.3637 2.9201 0.8823   2.8954 -0.5252 0.8823
H10 -0.3637 2.9201 -0.8823   2.8954 -0.5252 -0.8823
C11 0.1176 2.4861 0.0000   2.4888 -0.0204 0.0000
H12 2.1090 0.3520 0.0000   0.4685 2.0862 0.0000
Atom - Atom Distances (Å)
  H1 C2 C3 C4 H5 C6 S7 H8 H9 H10 C11 H12
H1 1.0849 2.2270 3.3422 2.6341 2.1642 3.6232 3.9342 2.9583 2.9583 2.8863 4.3498
C2 1.0849 1.4390 2.3185 2.2039 1.3659 2.5747 3.4901 2.9175 2.9175 2.5941 3.3676
C3 2.2270 1.4390 1.3688 3.3879 2.3409 2.5916 2.1554 2.1571 2.1571 1.5052 2.2021
C4 3.3422 2.3185 1.3688 3.5270 2.4727 1.7344 2.6894 3.2669 3.2669 2.5520 1.0820
H5 2.6341 2.2039 3.3879 3.5270 1.0814 2.4594 5.5430 5.0616 5.0616 4.7559 4.5564
C6 2.1642 1.3659 2.3409 2.4727 1.0814 1.7325 4.4933 4.1570 4.1570 3.7660 3.5261
S7 3.6232 2.5747 2.5916 1.7344 2.4594 1.7325 4.3898 4.6441 4.6441 4.0563 2.4576
H8 3.9342 3.4901 2.1554 2.6894 5.5430 4.4933 4.3898 1.7688 1.7688 1.0927 2.6232
H9 2.9583 2.9175 2.1571 3.2669 5.0616 4.1570 4.6441 1.7688 1.7646 1.0948 3.6726
H10 2.9583 2.9175 2.1571 3.2669 5.0616 4.1570 4.6441 1.7688 1.7646 1.0948 3.6726
C11 2.8863 2.5941 1.5052 2.5520 4.7559 3.7660 4.0563 1.0927 1.0948 1.0948 2.9189
H12 4.3498 3.3676 2.2021 1.0820 4.5564 3.5261 2.4576 2.6232 3.6726 3.6726 2.9189
Maximum atom distance is 5.5430Å between atoms H5 and H8.
picture of Thiophene, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 C4 111.302 C2 C3 C11 123.533
C2 C6 S7 111.856 C3 C2 C6 113.120
C3 C4 S7 112.726 C4 C3 C11 125.166
C4 S7 C6 90.996
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 123.255 H1 C2 C6 123.625
C2 C6 H5 128.076 C3 C4 H12 127.543
C3 C11 H8 111.138 C3 C11 H9 111.151
C3 C11 H10 111.151 H5 C6 S7 120.068
S7 C4 H12 119.731 H8 C11 H9 107.917
H8 C11 H10 107.917 H9 C11 H10 107.400

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