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Geometry for C5H6S (Thiophene, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 INChIKey=XQQBUAPQHNYYRS-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.3920 -1.5495 0.0000   -0.8468 -2.7213 0.0000
C2 -1.4401 -1.0373 0.0000   -0.6104 -1.6666 0.0000
H3 -2.1424 1.0745 0.0000   1.6126 -1.7731 0.0000
C4 -1.3037 0.3914 0.0000   0.7286 -1.1498 0.0000
C5 0.0000 0.8144 0.0000   0.7842 0.2197 0.0000
H6 -0.0508 -2.7446 0.0000   -2.6292 -0.7893 0.0000
C7 -0.2341 -1.6818 0.0000   -1.5563 -0.6791 0.0000
S8 1.0892 -0.5544 0.0000   -0.8277 0.8992 0.0000
H9 -0.3279 2.9254 0.0000   2.9054 0.4734 0.0000
H10 1.1276 2.4349 0.8871   2.0404 1.7427 0.8871
H11 1.1276 2.4349 -0.8871   2.0404 1.7427 -0.8871
C12 0.5165 2.2291 0.0000   2.0072 1.0987 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 C5 H6 C7 S8 H9 H10 H11 C12
H1 1.0810 2.6359 2.2252 3.3630 2.6286 2.1620 3.6206 4.9280 5.3898 5.3898 4.7684
C2 1.0810 2.2255 1.4352 2.3458 2.2012 1.3674 2.5749 4.1158 4.4087 4.4087 3.8076
H3 2.6359 2.2255 1.0816 2.1581 4.3544 3.3525 3.6189 2.5919 3.6511 3.6511 2.8988
C4 2.2252 1.4352 1.0816 1.3706 3.3771 2.3329 2.5730 2.7154 3.2976 3.2976 2.5866
C5 3.3630 2.3458 2.1581 1.3706 3.5594 2.5072 1.7493 2.1363 2.1644 2.1644 1.5061
H6 2.6286 2.2012 4.3544 3.3771 3.5594 1.0785 2.4691 5.6768 5.3855 5.3855 5.0060
C7 2.1620 1.3674 3.3525 2.3329 2.5072 1.0785 1.7384 4.6082 4.4259 4.4259 3.9823
S8 3.6206 2.5749 3.6189 2.5730 1.7493 2.4691 1.7384 3.7573 3.1184 3.1184 2.8418
H9 4.9280 4.1158 2.5919 2.7154 2.1363 5.6768 4.6082 3.7573 1.7737 1.7737 1.0945
H10 5.3898 4.4087 3.6511 3.2976 2.1644 5.3855 4.4259 3.1184 1.7737 1.7742 1.0967
H11 5.3898 4.4087 3.6511 3.2976 2.1644 5.3855 4.4259 3.1184 1.7737 1.7742 1.0967
C12 4.7684 3.8076 2.8988 2.5866 1.5061 5.0060 3.9823 2.8418 1.0945 1.0967 1.0967
Maximum atom distance is 5.6768Å between atoms H6 and H9.
picture of Thiophene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C5 113.426 C2 C7 S8 111.449
C4 C2 C7 112.668 C4 C5 S8 110.534
C4 C5 C12 128.031 C5 S8 C7 91.922
S8 C5 C12 121.435
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 123.736 H1 C2 C7 123.596
C2 C4 H3 123.710 C2 C7 H6 127.906
H3 C4 C5 122.863 C5 C12 H9 109.449
C5 C12 H10 111.551 C5 C12 H11 111.551
H6 C7 S8 120.645 H9 C12 H10 108.094
H9 C12 H11 108.094 H10 C12 H11 107.976

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