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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.7678 -2.1894 0.0000   -1.6423 -2.2850 0.0000
C2 -0.9571 -1.4598 0.0000   -1.1538 -1.3099 0.0000
H3 -2.1615 0.4462 0.0000   1.0033 -1.9659 0.0000
C4 -1.1730 -0.0145 0.0000   0.2970 -1.1349 0.0000
C5 0.0000 0.7397 0.0000   0.7132 0.1961 0.0000
H6 0.8351 -2.8102 0.0000   -2.9311 0.0602 0.0000
C7 0.3854 -1.8207 0.0000   -1.8577 -0.1111 0.0000
S8 1.4645 -0.3605 0.0000   -0.7359 1.3165 0.0000
H9 -0.8242 2.7311 0.0000   2.8519 -0.0706 0.0000
H10 0.7181 2.6016 0.8915   2.3181 1.3821 0.8915
H11 0.7181 2.6016 -0.8915   2.3181 1.3821 -0.8915
C12 0.1685 2.2509 0.0000   2.1257 0.7592 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 C5 H6 C7 S8 H9 H10 H11 C12
H1 1.0907 2.6648 2.2547 3.4212 2.6760 2.1845 3.7139 5.0101 5.4706 5.4706 4.8441
C2 1.0907 2.2546 1.4612 2.3987 2.2441 1.3901 2.6594 4.1930 4.4828 4.4828 3.8776
H3 2.6648 2.2546 1.0906 2.1813 4.4254 3.4096 3.7147 2.6475 3.7058 3.7058 2.9472
C4 2.2547 1.4612 1.0906 1.3945 3.4421 2.3855 2.6601 2.7677 3.3489 3.3489 2.6328
C5 3.4212 2.3987 2.1813 1.3945 3.6468 2.5892 1.8318 2.1553 2.1857 2.1857 1.5206
H6 2.6760 2.2441 4.4254 3.4421 3.6468 1.0869 2.5293 5.7845 5.4861 5.4861 5.1049
C7 2.1845 1.3901 3.4096 2.3855 2.5892 1.0869 1.8157 4.7098 4.5236 4.5236 4.0774
S8 3.7139 2.6594 3.7147 2.6601 1.8318 2.5293 1.8157 3.8467 3.1822 3.1822 2.9154
H9 5.0101 4.1930 2.6475 2.7677 2.1553 5.7845 4.7098 3.8467 1.7861 1.7861 1.1027
H10 5.4706 4.4828 3.7058 3.3489 2.1857 5.4861 4.5236 3.1822 1.7861 1.7831 1.1045
H11 5.4706 4.4828 3.7058 3.3489 2.1857 5.4861 4.5236 3.1822 1.7861 1.7831 1.1045
C12 4.8441 3.8776 2.9472 2.6328 1.5206 5.1049 4.0774 2.9154 1.1027 1.1045 1.1045
Maximum atom distance is 5.7845Å 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 114.245 C2 C7 S8 111.417
C4 C2 C7 113.546 C4 C5 S8 110.344
C4 C5 C12 129.102 C5 S8 C7 90.448
S8 C5 C12 120.554
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 123.489 H1 C2 C7 122.965
C2 C4 H3 123.485 C2 C7 H6 129.492
H3 C4 C5 122.270 C5 C12 H9 109.454
C5 C12 H10 111.758 C5 C12 H11 111.758
H6 C7 S8 119.091 H9 C12 H10 108.041
H9 C12 H11 108.041 H10 C12 H11 107.646

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