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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.4517 |
-1.4778 |
0.0000 |
|
-0.7753 |
-2.7557 |
0.0000 |
| C2 |
-1.4790 |
-1.0004 |
0.0000 |
|
-0.5727 |
-1.6913 |
0.0000 |
| H3 |
-2.1303 |
1.1281 |
0.0000 |
|
1.6523 |
-1.7551 |
0.0000 |
| C4 |
-1.3020 |
0.4286 |
0.0000 |
|
0.7583 |
-1.1418 |
0.0000 |
| C5 |
0.0000 |
0.8438 |
0.0000 |
|
0.8137 |
0.2236 |
0.0000 |
| H6 |
-0.1495 |
-2.7668 |
0.0000 |
|
-2.6282 |
-0.8774 |
0.0000 |
| C7 |
-0.3102 |
-1.7002 |
0.0000 |
|
-1.5572 |
-0.7497 |
0.0000 |
| S8 |
1.1177 |
-0.5959 |
0.0000 |
|
-0.8708 |
0.9198 |
0.0000 |
| H9 |
-0.2678 |
2.9587 |
0.0000 |
|
2.9239 |
0.5258 |
0.0000 |
| H10 |
1.1726 |
2.4293 |
0.8840 |
|
2.0317 |
1.7744 |
0.8840 |
| H11 |
1.1726 |
2.4293 |
-0.8840 |
|
2.0317 |
1.7744 |
-0.8840 |
| C12 |
0.5531 |
2.2338 |
0.0000 |
|
2.0073 |
1.1253 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
C5 |
H6 |
C7 |
S8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0835 |
2.6257 |
2.2263 |
3.3765 |
2.6384 |
2.1530 |
3.6767 |
4.9449 |
5.4020 |
5.4020 |
4.7754 |
| C2 |
1.0835 |
| 2.2260 |
1.4400 |
2.3641 |
2.2108 |
1.3623 |
2.6281 |
4.1403 |
4.4244 |
4.4244 |
3.8197 |
| H3 |
2.6257 |
2.2260 |
|
1.0842 |
2.1492 |
4.3696 |
3.3633 |
3.6771 |
2.6115 |
3.6583 |
3.6583 |
2.9022 |
| C4 |
2.2263 |
1.4400 |
1.0842 |
|
1.3666 |
3.3968 |
2.3485 |
2.6276 |
2.7333 |
3.3027 |
3.3027 |
2.5884 |
| C5 |
3.3765 |
2.3641 |
2.1492 |
1.3666 |
| 3.6137 |
2.5629 |
1.8226 |
2.1318 |
2.1610 |
2.1610 |
1.4959 |
| H6 |
2.6384 |
2.2108 |
4.3696 |
3.3968 |
3.6137 |
|
1.0786 |
2.5137 |
5.7267 |
5.4340 |
5.4340 |
5.0497 |
| C7 |
2.1530 |
1.3623 |
3.3633 |
2.3485 |
2.5629 |
1.0786 |
| 1.8051 |
4.6591 |
4.4758 |
4.4758 |
4.0276 |
| S8 |
3.6767 |
2.6281 |
3.6771 |
2.6276 |
1.8226 |
2.5137 |
1.8051 |
| 3.8151 |
3.1522 |
3.1522 |
2.8854 |
| H9 |
4.9449 |
4.1403 |
2.6115 |
2.7333 |
2.1318 |
5.7267 |
4.6591 |
3.8151 |
| 1.7710 |
1.7710 |
1.0952 |
| H10 |
5.4020 |
4.4244 |
3.6583 |
3.3027 |
2.1610 |
5.4340 |
4.4758 |
3.1522 |
1.7710 |
| 1.7681 |
1.0970 |
| H11 |
5.4020 |
4.4244 |
3.6583 |
3.3027 |
2.1610 |
5.4340 |
4.4758 |
3.1522 |
1.7710 |
1.7681 |
|
1.0970 |
| C12 |
4.7754 |
3.8197 |
2.9022 |
2.5884 |
1.4959 |
5.0497 |
4.0276 |
2.8854 |
1.0952 |
1.0970 |
1.0970 |
|
Maximum atom distance is 5.7267Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C5 |
114.753 |
|
C2 |
C7 |
S8 |
111.372 |
|
C4 |
C2 |
C7 |
113.846 |
|
C4 |
C5 |
S8 |
110.134 |
|
C4 |
C5 |
C12 |
129.389 |
|
C5 |
S8 |
C7 |
89.895 |
|
S8 |
C5 |
C12 |
120.477 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
123.205 |
|
H1 |
C2 |
C7 |
122.949 |
|
C2 |
C4 |
H3 |
123.118 |
|
C2 |
C7 |
H6 |
129.479 |
|
H3 |
C4 |
C5 |
122.129 |
|
C5 |
C12 |
H9 |
109.748 |
|
C5 |
C12 |
H10 |
111.985 |
|
C5 |
C12 |
H11 |
111.985 |
|
H6 |
C7 |
S8 |
119.149 |
|
H9 |
C12 |
H10 |
107.776 |
|
H9 |
C12 |
H11 |
107.776 |
|
H10 |
C12 |
H11 |
107.384 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.