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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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 |
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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.