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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

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 1.2469   1.2469 0.0000 0.0000
C2 0.0000 1.3469 0.0018   0.0018 1.3469 0.0000
C3 0.0000 -1.3469 0.0018   0.0018 -1.3469 0.0000
C4 0.0000 0.6598 -1.3351   -1.3351 0.6598 0.0000
C5 0.0000 -0.6598 -1.3351   -1.3351 -0.6598 0.0000
H6 -0.8825 1.9747 0.1335   0.1335 1.9747 -0.8825
H7 0.8825 1.9747 0.1335   0.1335 1.9747 0.8825
H8 0.8825 -1.9747 0.1335   0.1335 -1.9747 0.8825
H9 -0.8825 -1.9747 0.1335   0.1335 -1.9747 -0.8825
H10 0.0000 1.2515 -2.2425   -2.2425 1.2515 0.0000
H11 0.0000 -1.2515 -2.2425   -2.2425 -1.2515 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8342 1.8342 2.6649 2.6649 2.4327 2.4327 2.4327 2.4327 3.7070 3.7070
C2 1.8342 2.6938 1.5031 2.4112 1.0910 1.0910 3.4394 3.4394 2.2463 3.4335
C3 1.8342 2.6938 2.4112 1.5031 3.4394 3.4394 1.0910 1.0910 3.4335 2.2463
C4 2.6649 1.5031 2.4112 1.3196 2.1597 2.1597 3.1426 3.1426 1.0833 2.1158
C5 2.6649 2.4112 1.5031 1.3196 3.1426 3.1426 2.1597 2.1597 2.1158 1.0833
H6 2.4327 1.0910 3.4394 2.1597 3.1426 1.7651 4.3258 3.9494 2.6358 4.1027
H7 2.4327 1.0910 3.4394 2.1597 3.1426 1.7651 3.9494 4.3258 2.6358 4.1027
H8 2.4327 3.4394 1.0910 3.1426 2.1597 4.3258 3.9494 1.7651 4.1027 2.6358
H9 2.4327 3.4394 1.0910 3.1426 2.1597 3.9494 4.3258 1.7651 4.1027 2.6358
H10 3.7070 2.2463 3.4335 1.0833 2.1158 2.6358 2.6358 4.1027 4.1027 2.5029
H11 3.7070 3.4335 2.2463 2.1158 1.0833 4.1027 4.1027 2.6358 2.6358 2.5029
Maximum atom distance is 4.3258Å 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 105.548 S1 C3 C5 105.548
C2 S1 C3 94.499 C2 C4 C5 117.202
C3 C5 C4 117.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.912 S1 C2 H7 109.912
S1 C3 H8 109.912 S1 C3 H9 109.912
C2 C4 H10 119.693 C3 C5 H11 119.693
C4 C2 H6 111.741 C4 C2 H7 111.741
C4 C5 H11 123.105 C5 C3 H8 111.741
C5 C3 H9 111.741 C5 C4 H10 123.105
H6 C2 H7 107.980 H8 C3 H9 107.980

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