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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

MP2/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.2523   1.2523 0.0000 0.0000
C2 0.0000 1.3505 0.0034   0.0034 1.3505 0.0000
C3 0.0000 -1.3505 0.0034   0.0034 -1.3505 0.0000
C4 0.0000 0.6735 -1.3419   -1.3419 0.6735 0.0000
C5 0.0000 -0.6735 -1.3419   -1.3419 -0.6735 0.0000
H6 -0.8928 1.9871 0.1368   0.1368 1.9871 -0.8928
H7 0.8928 1.9871 0.1368   0.1368 1.9871 0.8928
H8 0.8928 -1.9871 0.1368   0.1368 -1.9871 0.8928
H9 -0.8928 -1.9871 0.1368   0.1368 -1.9871 -0.8928
H10 0.0000 1.2712 -2.2604   -2.2604 1.2712 0.0000
H11 0.0000 -1.2712 -2.2604   -2.2604 -1.2712 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.8395 1.8395 2.6802 2.6802 2.4475 2.4475 2.4475 2.4475 3.7356 3.7356
C2 1.8395 2.7010 1.5060 2.4304 1.1046 1.1046 3.4576 3.4576 2.2652 3.4638
C3 1.8395 2.7010 2.4304 1.5060 3.4576 3.4576 1.1046 1.1046 3.4638 2.2652
C4 2.6802 1.5060 2.4304 1.3471 2.1701 2.1701 3.1722 3.1722 1.0958 2.1507
C5 2.6802 2.4304 1.5060 1.3471 3.1722 3.1722 2.1701 2.1701 2.1507 1.0958
H6 2.4475 1.1046 3.4576 2.1701 3.1722 1.7856 4.3570 3.9743 2.6564 4.1425
H7 2.4475 1.1046 3.4576 2.1701 3.1722 1.7856 3.9743 4.3570 2.6564 4.1425
H8 2.4475 3.4576 1.1046 3.1722 2.1701 4.3570 3.9743 1.7856 4.1425 2.6564
H9 2.4475 3.4576 1.1046 3.1722 2.1701 3.9743 4.3570 1.7856 4.1425 2.6564
H10 3.7356 2.2652 3.4638 1.0958 2.1507 2.6564 2.6564 4.1425 4.1425 2.5423
H11 3.7356 3.4638 2.2652 2.1507 1.0958 4.1425 4.1425 2.6564 2.6564 2.5423
Maximum atom distance is 4.3570Å 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 106.050 S1 C3 C5 106.050
C2 S1 C3 94.476 C2 C4 C5 116.712
C3 C5 C4 116.712
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 109.944 S1 C2 H7 109.944
S1 C3 H8 109.944 S1 C3 H9 109.944
C2 C4 H10 120.238 C3 C5 H11 120.238
C4 C2 H6 111.530 C4 C2 H7 111.530
C4 C5 H11 123.050 C5 C3 H8 111.530
C5 C3 H9 111.530 C5 C4 H10 123.050
H6 C2 H7 107.847 H8 C3 H9 107.847

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