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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

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2466   1.2466 0.0000 0.0000
C2 0.0000 1.3517 0.0023   0.0023 1.3517 0.0000
C3 0.0000 -1.3517 0.0023   0.0023 -1.3517 0.0000
C4 0.0000 0.6671 -1.3349   -1.3349 0.6671 0.0000
C5 0.0000 -0.6671 -1.3349   -1.3349 -0.6671 0.0000
H6 -0.8889 1.9861 0.1348   0.1348 1.9861 -0.8889
H7 0.8889 1.9861 0.1348   0.1348 1.9861 0.8889
H8 0.8889 -1.9861 0.1348   0.1348 -1.9861 0.8889
H9 -0.8889 -1.9861 0.1348   0.1348 -1.9861 -0.8889
H10 0.0000 1.2682 -2.2462   -2.2462 1.2682 0.0000
H11 0.0000 -1.2682 -2.2462   -2.2462 -1.2682 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8372 1.8372 2.6663 2.6663 2.4435 2.4435 2.4435 2.4435 3.7159 3.7159
C2 1.8372 2.7034 1.5022 2.4215 1.1001 1.1001 3.4567 3.4567 2.2500 3.4525
C3 1.8372 2.7034 2.4215 1.5022 3.4567 3.4567 1.1001 1.1001 3.4525 2.2500
C4 2.6663 1.5022 2.4215 1.3342 2.1657 2.1657 3.1607 3.1607 1.0917 2.1391
C5 2.6663 2.4215 1.5022 1.3342 3.1607 3.1607 2.1657 2.1657 2.1391 1.0917
H6 2.4435 1.1001 3.4567 2.1657 3.1607 1.7779 4.3520 3.9722 2.6410 4.1292
H7 2.4435 1.1001 3.4567 2.1657 3.1607 1.7779 3.9722 4.3520 2.6410 4.1292
H8 2.4435 3.4567 1.1001 3.1607 2.1657 4.3520 3.9722 1.7779 4.1292 2.6410
H9 2.4435 3.4567 1.1001 3.1607 2.1657 3.9722 4.3520 1.7779 4.1292 2.6410
H10 3.7159 2.2500 3.4525 1.0917 2.1391 2.6410 2.6410 4.1292 4.1292 2.5365
H11 3.7159 3.4525 2.2500 2.1391 1.0917 4.1292 4.1292 2.6410 2.6410 2.5365
Maximum atom distance is 4.3520Å 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 105.521 S1 C3 C5 105.521
C2 S1 C3 94.736 C2 C4 C5 117.111
C3 C5 C4 117.111
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 110.040 S1 C2 H7 110.040
S1 C3 H8 110.040 S1 C3 H9 110.040
C2 C4 H10 119.478 C3 C5 H11 119.478
C4 C2 H6 111.720 C4 C2 H7 111.720
C4 C5 H11 123.411 C5 C3 H8 111.720
C5 C3 H9 111.720 C5 C4 H10 123.411
H6 C2 H7 107.808 H8 C3 H9 107.808

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