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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.6918 -2.2062 0.0000   -2.2279 -1.6632 0.0000
C2 -0.9094 -1.4635 0.0000   -1.4751 -0.8904 0.0000
H3 -2.1372 0.4111 0.0000   0.3835 -2.1423 0.0000
C4 -1.1524 -0.0299 0.0000   -0.0447 -1.1519 0.0000
C5 0.0000 0.7109 0.0000   0.7108 -0.0092 0.0000
H6 0.8810 -2.7397 0.0000   -2.7282 0.9163 0.0000
C7 0.4230 -1.7659 0.0000   -1.7603 0.4457 0.0000
S8 1.4037 -0.3291 0.0000   -0.3110 1.4078 0.0000
H9 -0.8469 2.6794 0.0000   2.6682 -0.8813 0.0000
H10 0.6806 2.5681 0.8830   2.5766 0.6475 0.8830
H11 0.6806 2.5681 -0.8830   2.5766 0.6475 -0.8830
C12 0.1417 2.2218 0.0000   2.2234 0.1130 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 C5 H6 C7 S8 H9 H10 H11 C12
H1 1.0788 2.6550 2.2422 3.3722 2.6276 2.1601 3.6202 4.9581 5.4039 5.4039 4.7926
C2 1.0788 2.2409 1.4541 2.3569 2.1987 1.3662 2.5763 4.1433 4.4228 4.4228 3.8322
H3 2.6550 2.2409 1.0790 2.1581 4.3632 3.3606 3.6174 2.6096 3.6568 3.6568 2.9106
C4 2.2422 1.4541 1.0790 1.3699 3.3880 2.3443 2.5736 2.7264 3.2998 3.2998 2.5970
C5 3.3722 2.3569 2.1581 1.3699 3.5613 2.5126 1.7470 2.1429 2.1661 2.1661 1.5175
H6 2.6276 2.1987 4.3632 3.3880 3.5613 1.0762 2.4667 5.6879 5.3845 5.3845 5.0163
C7 2.1601 1.3662 3.3606 2.3443 2.5126 1.0762 1.7396 4.6231 4.4305 4.4305 3.9976
S8 3.6202 2.5763 3.6174 2.5736 1.7470 2.4667 1.7396 3.7571 3.1138 3.1138 2.8460
H9 4.9581 4.1433 2.6096 2.7264 2.1429 5.6879 4.6231 3.7571 1.7678 1.7678 1.0893
H10 5.4039 4.4228 3.6568 3.2998 2.1661 5.3845 4.4305 3.1138 1.7678 1.7659 1.0909
H11 5.4039 4.4228 3.6568 3.2998 2.1661 5.3845 4.4305 3.1138 1.7678 1.7659 1.0909
C12 4.7926 3.8322 2.9106 2.5970 1.5175 5.0163 3.9976 2.8460 1.0893 1.0909 1.0909
Maximum atom distance is 5.6879Å 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 113.111 C2 C7 S8 111.527
C4 C2 C7 112.411 C4 C5 S8 110.733
C4 C5 C12 128.089 C5 S8 C7 92.218
S8 C5 C12 121.178
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 123.888 H1 C2 C7 123.701
C2 C4 H3 123.744 C2 C7 H6 127.981
H3 C4 C5 123.145 C5 C12 H9 109.483
C5 C12 H10 111.234 C5 C12 H11 111.234
H6 C7 S8 120.492 H9 C12 H10 108.363
H9 C12 H11 108.363 H10 C12 H11 108.072

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