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Geometry for C5H10S (Thiophene, tetrahydro-2-methyl-) 1A C1

1910171554
InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3 INChIKey=AJPGNQYBSTXCJE-UHFFFAOYSA-N

PBEPBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2901 0.1422 0.2270   2.2887 0.1535 -0.2332
H2 -2.1860 0.0114 1.3177   2.1827 0.0167 -1.3229
H3 -2.8779 1.0578 0.0256   2.8720 1.0733 -0.0378
H4 -2.8472 -0.7202 -0.1773   2.8515 -0.7037 0.1741
S5 0.1164 -1.3447 -0.0760   -0.1089 -1.3449 0.0830
C6 1.7108 -0.3421 0.3095   -1.7096 -0.3530 -0.3036
H7 2.5526 -0.8279 -0.2054   -2.5475 -0.8407 0.2157
H8 1.8645 -0.3604 1.3994   -1.8658 -0.3776 -1.3931
C9 -0.9049 0.2581 -0.4192   0.9044 0.2652 0.4157
H10 -0.9834 0.3503 -1.5159   0.9850 0.3633 1.5117
C11 1.4323 1.0871 -0.1998   -1.4377 1.0803 0.1978
H12 1.5642 1.1239 -1.2966   -1.5673 1.1218 1.2947
H13 2.1270 1.8088 0.2669   -2.1375 1.7958 -0.2709
C14 -0.0398 1.4002 0.1518   0.0318 1.3997 -0.1590
H15 -0.3649 2.3708 -0.2664   0.3526 2.3741 0.2536
H16 -0.1609 1.4267 1.2517   0.1501 1.4213 -1.2592
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 C6 H7 H8 C9 H10 C11 H12 H13 C14 H15 H16
C1 1.1034 1.1065 1.1034 2.8449 4.0309 4.9578 4.3460 1.5329 2.1883 3.8641 4.2592 4.7212 2.5792 2.9861 2.6895
H2 1.1034 1.8009 1.7909 3.0136 4.0406 5.0476 4.0683 2.1723 3.0968 4.0684 4.7049 4.7892 2.8096 3.3752 2.4715
H3 1.1065 1.8009 1.7897 3.8403 4.8059 5.7532 5.1371 2.1749 2.5428 4.3162 4.6352 5.0667 2.8615 2.8503 3.0036
H4 1.1034 1.7909 1.7897 3.0304 4.5995 5.4009 4.9816 2.1882 2.5321 4.6455 4.9106 5.5978 3.5336 3.9653 3.7239
S5 2.8449 3.0136 3.8403 3.0304 1.9225 2.4938 2.4903 1.9313 2.4811 2.7678 3.1113 3.7556 2.7588 3.7514 3.0855
C6 4.0309 4.0406 4.8059 4.5995 1.9225 1.0998 1.1009 2.7808 3.3271 1.5426 2.1794 2.1912 2.4749 3.4641 2.7422
H7 4.9578 5.0476 5.7532 5.4009 2.4938 1.0998 1.8076 3.6303 3.9508 2.2186 2.4448 2.7123 3.4369 4.3298 3.8170
H8 4.3460 4.0683 5.1371 4.9816 2.4903 1.1009 1.8076 3.3704 4.1370 2.1999 3.0922 2.4611 2.8780 3.8993 2.7052
C9 1.5329 2.1723 2.1749 2.1882 1.9313 2.7808 3.6303 3.3704 1.1033 2.4895 2.7597 3.4739 1.5424 2.1859 2.1705
H10 2.1883 3.0968 2.5428 2.5321 2.4811 3.3271 3.9508 4.1370 1.1033 2.8478 2.6715 3.8704 2.1849 2.4548 3.0813
C11 3.8641 4.0684 4.3162 4.6455 2.7678 1.5426 2.2186 2.1999 2.4895 2.8478 1.1053 1.1051 1.5455 2.2096 2.1818
H12 4.2592 4.7049 4.6352 4.9106 3.1113 2.1794 2.4448 3.0922 2.7597 2.6715 1.1053 1.7974 2.1788 2.5175 3.0922
H13 4.7212 4.7892 5.0667 5.5978 3.7556 2.1912 2.7123 2.4611 3.4739 3.8704 1.1051 1.7974 2.2080 2.6096 2.5200
C14 2.5792 2.8096 2.8615 3.5336 2.7588 2.4749 3.4369 2.8780 1.5424 2.1849 1.5455 2.1788 2.2080 1.1057 1.1068
H15 2.9861 3.3752 2.8503 3.9653 3.7514 3.4641 4.3298 3.8993 2.1859 2.4548 2.2096 2.5175 2.6096 1.1057 1.7993
H16 2.6895 2.4715 3.0036 3.7239 3.0855 2.7422 3.8170 2.7052 2.1705 3.0813 2.1818 3.0922 2.5200 1.1068 1.7993
Maximum atom distance is 5.7532Å between atoms H3 and H7.
picture of Thiophene, tetrahydro-2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 S5 109.885 C1 C9 C14 114.002
S5 C6 C11 105.501 S5 C9 C14 104.605
C6 S5 C9 92.372 C6 C11 C14 106.532
C9 C14 C11 107.455
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 H10 111.165 H2 C1 H3 109.155
H2 C1 H4 108.497 H2 C1 C9 109.900
H3 C1 H4 108.165 H3 C1 C9 109.919
H4 C1 C9 111.156 S5 C6 H7 108.094
S5 C6 H8 107.796 S5 C9 H10 106.477
C6 C11 H12 109.684 C6 C11 H13 110.617
H7 C6 H8 110.440 H7 C6 C11 113.134
H8 C6 C11 111.560 C9 C14 H15 110.181
C9 C14 H16 108.922 H10 C9 C14 110.245
C11 C14 H15 111.828 C11 C14 H16 109.583
H12 C11 H13 108.804 H12 C11 C14 109.436
H13 C11 C14 111.737 H15 C14 H16 108.826

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