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Geometry for C4H6S (Thiophene, 2,5-dihydro-) 1A1 C2V

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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2493   1.2493 0.0000 0.0000
C2 0.0000 1.3467 0.0033   0.0033 1.3467 0.0000
C3 0.0000 -1.3467 0.0033   0.0033 -1.3467 0.0000
C4 0.0000 0.6662 -1.3392   -1.3392 0.6662 0.0000
C5 0.0000 -0.6662 -1.3392   -1.3392 -0.6662 0.0000
H6 -0.8849 1.9774 0.1331   0.1331 1.9774 -0.8849
H7 0.8849 1.9774 0.1331   0.1331 1.9774 0.8849
H8 0.8849 -1.9774 0.1331   0.1331 -1.9774 0.8849
H9 -0.8849 -1.9774 0.1331   0.1331 -1.9774 -0.8849
H10 0.0000 1.2666 -2.2448   -2.2448 1.2666 0.0000
H11 0.0000 -1.2666 -2.2448   -2.2448 -1.2666 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8347 1.8347 2.6729 2.6729 2.4370 2.4370 2.4370 2.4370 3.7166 3.7166
C2 1.8347 2.6934 1.5051 2.4195 1.0943 1.0943 3.4423 3.4423 2.2495 3.4472
C3 1.8347 2.6934 2.4195 1.5051 3.4423 3.4423 1.0943 1.0943 3.4472 2.2495
C4 2.6729 1.5051 2.4195 1.3325 2.1609 2.1609 3.1526 3.1526 1.0866 2.1345
C5 2.6729 2.4195 1.5051 1.3325 3.1526 3.1526 2.1609 2.1609 2.1345 1.0866
H6 2.4370 1.0943 3.4423 2.1609 3.1526 1.7698 4.3326 3.9547 2.6349 4.1184
H7 2.4370 1.0943 3.4423 2.1609 3.1526 1.7698 3.9547 4.3326 2.6349 4.1184
H8 2.4370 3.4423 1.0943 3.1526 2.1609 4.3326 3.9547 1.7698 4.1184 2.6349
H9 2.4370 3.4423 1.0943 3.1526 2.1609 3.9547 4.3326 1.7698 4.1184 2.6349
H10 3.7166 2.2495 3.4472 1.0866 2.1345 2.6349 2.6349 4.1184 4.1184 2.5333
H11 3.7166 3.4472 2.2495 2.1345 1.0866 4.1184 4.1184 2.6349 2.6349 2.5333
Maximum atom distance is 4.3326Å 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 105.898 S1 C3 C5 105.898
C2 S1 C3 94.447 C2 C4 C5 116.879
C3 C5 C4 116.879
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 110.027 S1 C2 H7 110.027
S1 C3 H8 110.027 S1 C3 H9 110.027
C2 C4 H10 119.578 C3 C5 H11 119.578
C4 C2 H6 111.490 C4 C2 H7 111.490
C4 C5 H11 123.543 C5 C3 H8 111.490
C5 C3 H9 111.490 C5 C4 H10 123.543
H6 C2 H7 107.916 H8 C3 H9 107.916

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