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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

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2400   1.2400 0.0000 0.0000
C2 0.0000 1.3438 0.0046   0.0046 1.3438 0.0000
C3 0.0000 -1.3438 0.0046   0.0046 -1.3438 0.0000
C4 0.0000 0.6563 -1.3315   -1.3315 0.6563 0.0000
C5 0.0000 -0.6563 -1.3315   -1.3315 -0.6563 0.0000
H6 -0.8766 1.9682 0.1359   0.1359 1.9682 -0.8766
H7 0.8766 1.9682 0.1359   0.1359 1.9682 0.8766
H8 0.8766 -1.9682 0.1359   0.1359 -1.9682 0.8766
H9 -0.8766 -1.9682 0.1359   0.1359 -1.9682 -0.8766
H10 0.0000 1.2477 -2.2306   -2.2306 1.2477 0.0000
H11 0.0000 -1.2477 -2.2306   -2.2306 -1.2477 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8253 1.8253 2.6539 2.6539 2.4210 2.4210 2.4210 2.4210 3.6881 3.6881
C2 1.8253 2.6876 1.5026 2.4053 1.0842 1.0842 3.4285 3.4285 2.2373 3.4223
C3 1.8253 2.6876 2.4053 1.5026 3.4285 3.4285 1.0842 1.0842 3.4223 2.2373
C4 2.6539 1.5026 2.4053 1.3126 2.1547 2.1547 3.1320 3.1320 1.0762 2.1056
C5 2.6539 2.4053 1.5026 1.3126 3.1320 3.1320 2.1547 2.1547 2.1056 1.0762
H6 2.4210 1.0842 3.4285 2.1547 3.1320 1.7531 4.3092 3.9364 2.6245 4.0879
H7 2.4210 1.0842 3.4285 2.1547 3.1320 1.7531 3.9364 4.3092 2.6245 4.0879
H8 2.4210 3.4285 1.0842 3.1320 2.1547 4.3092 3.9364 1.7531 4.0879 2.6245
H9 2.4210 3.4285 1.0842 3.1320 2.1547 3.9364 4.3092 1.7531 4.0879 2.6245
H10 3.6881 2.2373 3.4223 1.0762 2.1056 2.6245 2.6245 4.0879 4.0879 2.4954
H11 3.6881 3.4223 2.2373 2.1056 1.0762 4.0879 4.0879 2.6245 2.6245 2.4954
Maximum atom distance is 4.3092Å 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 105.366 S1 C3 C5 105.366
C2 S1 C3 94.815 C2 C4 C5 117.227
C3 C5 C4 117.227
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 110.002 S1 C2 H7 110.002
S1 C3 H8 110.002 S1 C3 H9 110.002
C2 C4 H10 119.439 C3 C5 H11 119.439
C4 C2 H6 111.787 C4 C2 H7 111.787
C4 C5 H11 123.335 C5 C3 H8 111.787
C5 C3 H9 111.787 C5 C4 H10 123.335
H6 C2 H7 107.896 H8 C3 H9 107.896

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