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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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2549   1.2549 0.0000 0.0000
C2 0.0000 1.3527 -0.0047   -0.0047 1.3527 0.0000
C3 0.0000 -1.3527 -0.0047   -0.0047 -1.3527 0.0000
C4 0.0000 0.6661 -1.3377   -1.3377 0.6661 0.0000
C5 0.0000 -0.6661 -1.3377   -1.3377 -0.6661 0.0000
H6 -0.8857 1.9845 0.1314   0.1314 1.9845 -0.8857
H7 0.8857 1.9845 0.1314   0.1314 1.9845 0.8857
H8 0.8857 -1.9845 0.1314   0.1314 -1.9845 0.8857
H9 -0.8857 -1.9845 0.1314   0.1314 -1.9845 -0.8857
H10 0.0000 1.2610 -2.2478   -2.2478 1.2610 0.0000
H11 0.0000 -1.2610 -2.2478   -2.2478 -1.2610 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8484 1.8484 2.6768 2.6768 2.4464 2.4464 2.4464 2.4464 3.7227 3.7227
C2 1.8484 2.7054 1.4994 2.4192 1.0964 1.0964 3.4553 3.4553 2.2449 3.4442
C3 1.8484 2.7054 2.4192 1.4994 3.4553 3.4553 1.0964 1.0964 3.4442 2.2449
C4 2.6768 1.4994 2.4192 1.3322 2.1635 2.1635 3.1572 3.1572 1.0872 2.1312
C5 2.6768 2.4192 1.4994 1.3322 3.1572 3.1572 2.1635 2.1635 2.1312 1.0872
H6 2.4464 1.0964 3.4553 2.1635 3.1572 1.7714 4.3463 3.9689 2.6398 4.1204
H7 2.4464 1.0964 3.4553 2.1635 3.1572 1.7714 3.9689 4.3463 2.6398 4.1204
H8 2.4464 3.4553 1.0964 3.1572 2.1635 4.3463 3.9689 1.7714 4.1204 2.6398
H9 2.4464 3.4553 1.0964 3.1572 2.1635 3.9689 4.3463 1.7714 4.1204 2.6398
H10 3.7227 2.2449 3.4442 1.0872 2.1312 2.6398 2.6398 4.1204 4.1204 2.5220
H11 3.7227 3.4442 2.2449 2.1312 1.0872 4.1204 4.1204 2.6398 2.6398 2.5220
Maximum atom distance is 4.3463Å 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 105.709 S1 C3 C5 105.709
C2 S1 C3 94.080 C2 C4 C5 117.251
C3 C5 C4 117.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.699 S1 C2 H7 109.699
S1 C3 H8 109.699 S1 C3 H9 109.699
C2 C4 H10 119.579 C3 C5 H11 119.579
C4 C2 H6 111.976 C4 C2 H7 111.976
C4 C5 H11 123.170 C5 C3 H8 111.976
C5 C3 H9 111.976 C5 C4 H10 123.170
H6 C2 H7 107.765 H8 C3 H9 107.765

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