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Geometry for C4H4S (Thiophene) 1A1 C2V

1910171554
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H INChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N

HF/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.1936   1.1936 0.0000 0.0000
C2 0.0000 1.2363 -0.0151   -0.0151 1.2363 0.0000
C3 0.0000 -1.2363 -0.0151   -0.0151 -1.2363 0.0000
C4 0.0000 0.7187 -1.2612   -1.2612 0.7187 0.0000
C5 0.0000 -0.7187 -1.2612   -1.2612 -0.7187 0.0000
H6 0.0000 2.2769 0.2676   0.2676 2.2769 0.0000
H7 0.0000 -2.2769 0.2676   0.2676 -2.2769 0.0000
H8 0.0000 1.3204 -2.1586   -2.1586 1.3204 0.0000
H9 0.0000 -1.3204 -2.1586   -2.1586 -1.3204 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9
S1 1.7290 1.7290 2.5579 2.5579 2.4580 2.4580 3.6028 3.6028
C2 1.7290 2.4727 1.3493 2.3184 1.0783 3.5246 2.1451 3.3363
C3 1.7290 2.4727 2.3184 1.3493 3.5246 1.0783 3.3363 2.1451
C4 2.5579 1.3493 2.3184 1.4375 2.1829 3.3632 1.0804 2.2278
C5 2.5579 2.3184 1.3493 1.4375 3.3632 2.1829 2.2278 1.0804
H6 2.4580 1.0783 3.5246 2.1829 3.3632 4.5538 2.6079 4.3389
H7 2.4580 3.5246 1.0783 3.3632 2.1829 4.5538 4.3389 2.6079
H8 3.6028 2.1451 3.3363 1.0804 2.2278 2.6079 4.3389 2.6407
H9 3.6028 3.3363 2.1451 2.2278 1.0804 4.3389 2.6079 2.6407
Maximum atom distance is 4.5538Å between atoms H6 and H7.
picture of Thiophene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 111.795 S1 C3 C5 111.795
C2 S1 C3 91.294 C2 C4 C5 112.557
C3 C5 C4 112.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.448 S1 C3 H7 120.448
C2 C4 H8 123.603 C3 C5 H9 123.603
C4 C2 H6 127.757 C4 C5 H9 123.840
C5 C3 H7 127.757 C5 C4 H8 123.840

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