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Geometry for (Thiophene, 2,5-dihydro-) 1A1 C2V

1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=WURYWHAKEJHAOV-UHFFFAOYSA-N

B3LYP/aug-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 1.2596   1.2596 0.0000 0.0000
C2 0.0000 1.3578 -0.0056   -0.0056 1.3578 0.0000
C3 0.0000 -1.3578 -0.0056   -0.0056 -1.3578 0.0000
C4 0.0000 0.6675 -1.3408   -1.3408 0.6675 0.0000
C5 0.0000 -0.6675 -1.3408   -1.3408 -0.6675 0.0000
H6 -0.8895 1.9902 0.1289   0.1289 1.9902 -0.8895
H7 0.8895 1.9902 0.1289   0.1289 1.9902 0.8895
H8 0.8895 -1.9902 0.1289   0.1289 -1.9902 0.8895
H9 -0.8895 -1.9902 0.1289   0.1289 -1.9902 -0.8895
H10 0.0000 1.2621 -2.2566   -2.2566 1.2621 0.0000
H11 0.0000 -1.2621 -2.2566   -2.2566 -1.2621 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8560 1.8560 2.6847 2.6847 2.4558 2.4558 2.4558 2.4558 3.7358 3.7358
C2 1.8560 2.7156 1.5030 2.4258 1.0996 1.0996 3.4668 3.4668 2.2529 3.4540
C3 1.8560 2.7156 2.4258 1.5030 3.4668 3.4668 1.0996 1.0996 3.4540 2.2529
C4 2.6847 1.5030 2.4258 1.3350 2.1681 2.1681 3.1646 3.1646 1.0919 2.1358
C5 2.6847 2.4258 1.5030 1.3350 3.1646 3.1646 2.1681 2.1681 2.1358 1.0919
H6 2.4558 1.0996 3.4668 2.1681 3.1646 1.7789 4.3599 3.9805 2.6480 4.1303
H7 2.4558 1.0996 3.4668 2.1681 3.1646 1.7789 3.9805 4.3599 2.6480 4.1303
H8 2.4558 3.4668 1.0996 3.1646 2.1681 4.3599 3.9805 1.7789 4.1303 2.6480
H9 2.4558 3.4668 1.0996 3.1646 2.1681 3.9805 4.3599 1.7789 4.1303 2.6480
H10 3.7358 2.2529 3.4540 1.0919 2.1358 2.6480 2.6480 4.1303 4.1303 2.5241
H11 3.7358 3.4540 2.2529 2.1358 1.0919 4.1303 4.1303 2.6480 2.6480 2.5241
Maximum atom distance is 4.3599Å between atoms H6 and H8.
picture of Thiophene, 2,5-dihydro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 105.639 S1 C3 C5 105.639
C2 S1 C3 94.040 C2 C4 C5 117.341
C3 C5 C4 117.341
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.715 S1 C2 H7 109.715
S1 C3 H8 109.715 S1 C3 H9 109.715
C2 C4 H10 119.666 C3 C5 H11 119.666
C4 C2 H6 111.891 C4 C2 H7 111.891
C4 C5 H11 122.993 C5 C3 H8 111.891
C5 C3 H9 111.891 C5 C4 H10 122.993
H6 C2 H7 107.969 H8 C3 H9 107.969

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