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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

MP3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2491   1.2491 0.0000 0.0000
C2 0.0000 1.3462 0.0035   0.0035 1.3462 0.0000
C3 0.0000 -1.3462 0.0035   0.0035 -1.3462 0.0000
C4 0.0000 0.6665 -1.3392   -1.3392 0.6665 0.0000
C5 0.0000 -0.6665 -1.3392   -1.3392 -0.6665 0.0000
H6 -0.8811 1.9737 0.1309   0.1309 1.9737 -0.8811
H7 0.8811 1.9737 0.1309   0.1309 1.9737 0.8811
H8 0.8811 -1.9737 0.1309   0.1309 -1.9737 0.8811
H9 -0.8811 -1.9737 0.1309   0.1309 -1.9737 -0.8811
H10 0.0000 1.2647 -2.2400   -2.2400 1.2647 0.0000
H11 0.0000 -1.2647 -2.2400   -2.2400 -1.2647 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8341 1.8341 2.6728 2.6728 2.4336 2.4336 2.4336 2.4336 3.7112 3.7112
C2 1.8341 2.6924 1.5050 2.4195 1.0892 1.0892 3.4372 3.4372 2.2450 3.4424
C3 1.8341 2.6924 2.4195 1.5050 3.4372 3.4372 1.0892 1.0892 3.4424 2.2450
C4 2.6728 1.5050 2.4195 1.3330 2.1555 2.1555 3.1478 3.1478 1.0813 2.1309
C5 2.6728 2.4195 1.5050 1.3330 3.1478 3.1478 2.1555 2.1555 2.1309 1.0813
H6 2.4336 1.0892 3.4372 2.1555 3.1478 1.7623 4.3229 3.9474 2.6268 4.1091
H7 2.4336 1.0892 3.4372 2.1555 3.1478 1.7623 3.9474 4.3229 2.6268 4.1091
H8 2.4336 3.4372 1.0892 3.1478 2.1555 4.3229 3.9474 1.7623 4.1091 2.6268
H9 2.4336 3.4372 1.0892 3.1478 2.1555 3.9474 4.3229 1.7623 4.1091 2.6268
H10 3.7112 2.2450 3.4424 1.0813 2.1309 2.6268 2.6268 4.1091 4.1091 2.5293
H11 3.7112 3.4424 2.2450 2.1309 1.0813 4.1091 4.1091 2.6268 2.6268 2.5293
Maximum atom distance is 4.3229Å 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 105.927 S1 C3 C5 105.927
C2 S1 C3 94.447 C2 C4 C5 116.849
C3 C5 C4 116.849
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 110.086 S1 C2 H7 110.086
S1 C3 H8 110.086 S1 C3 H9 110.086
C2 C4 H10 119.565 C3 C5 H11 119.565
C4 C2 H6 111.379 C4 C2 H7 111.379
C4 C5 H11 123.586 C5 C3 H8 111.379
C5 C3 H9 111.379 C5 C4 H10 123.586
H6 C2 H7 107.992 H8 C3 H9 107.992

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