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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

wB97X-D/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2478   1.2478 0.0000 0.0000
C2 0.0000 1.3452 0.0017   0.0017 1.3452 0.0000
C3 0.0000 -1.3452 0.0017   0.0017 -1.3452 0.0000
C4 0.0000 0.6622 -1.3352   -1.3352 0.6622 0.0000
C5 0.0000 -0.6622 -1.3352   -1.3352 -0.6622 0.0000
H6 -0.8858 1.9724 0.1299   0.1299 1.9724 -0.8858
H7 0.8858 1.9724 0.1299   0.1299 1.9724 0.8858
H8 0.8858 -1.9724 0.1299   0.1299 -1.9724 0.8858
H9 -0.8858 -1.9724 0.1299   0.1299 -1.9724 -0.8858
H10 0.0000 1.2589 -2.2411   -2.2411 1.2589 0.0000
H11 0.0000 -1.2589 -2.2411   -2.2411 -1.2589 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8337 1.8337 2.6666 2.6666 2.4341 2.4341 2.4341 2.4341 3.7091 3.7091
C2 1.8337 2.6903 1.5012 2.4118 1.0929 1.0929 3.4361 3.4361 2.2444 3.4367
C3 1.8337 2.6903 2.4118 1.5012 3.4361 3.4361 1.0929 1.0929 3.4367 2.2444
C4 2.6666 1.5012 2.4118 1.3244 2.1558 2.1558 3.1420 3.1420 1.0848 2.1240
C5 2.6666 2.4118 1.5012 1.3244 3.1420 3.1420 2.1558 2.1558 2.1240 1.0848
H6 2.4341 1.0929 3.4361 2.1558 3.1420 1.7715 4.3242 3.9447 2.6297 4.1045
H7 2.4341 1.0929 3.4361 2.1558 3.1420 1.7715 3.9447 4.3242 2.6297 4.1045
H8 2.4341 3.4361 1.0929 3.1420 2.1558 4.3242 3.9447 1.7715 4.1045 2.6297
H9 2.4341 3.4361 1.0929 3.1420 2.1558 3.9447 4.3242 1.7715 4.1045 2.6297
H10 3.7091 2.2444 3.4367 1.0848 2.1240 2.6297 2.6297 4.1045 4.1045 2.5178
H11 3.7091 3.4367 2.2444 2.1240 1.0848 4.1045 4.1045 2.6297 2.6297 2.5178
Maximum atom distance is 4.3242Å 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 105.752 S1 C3 C5 105.752
C2 S1 C3 94.374 C2 C4 C5 117.060
C3 C5 C4 117.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.954 S1 C2 H7 109.954
S1 C3 H8 109.954 S1 C3 H9 109.954
C2 C4 H10 119.569 C3 C5 H11 119.569
C4 C2 H6 111.443 C4 C2 H7 111.443
C4 C5 H11 123.370 C5 C3 H8 111.443
C5 C3 H9 111.443 C5 C4 H10 123.370
H6 C2 H7 108.285 H8 C3 H9 108.285

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