|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.3878 |
-1.5556 |
0.0000 |
|
-0.8553 |
-2.7185 |
0.0000 |
| C2 |
-1.4331 |
-1.0327 |
0.0000 |
|
-0.6087 |
-1.6582 |
0.0000 |
| H3 |
-2.1429 |
1.0740 |
0.0000 |
|
1.6113 |
-1.7746 |
0.0000 |
| C4 |
-1.3000 |
0.3839 |
0.0000 |
|
0.7198 |
-1.1486 |
0.0000 |
| C5 |
0.0000 |
0.8121 |
0.0000 |
|
0.7821 |
0.2187 |
0.0000 |
| H6 |
-0.0266 |
-2.7390 |
0.0000 |
|
-2.6307 |
-0.7631 |
0.0000 |
| C7 |
-0.2275 |
-1.6714 |
0.0000 |
|
-1.5485 |
-0.6691 |
0.0000 |
| S8 |
1.0784 |
-0.5472 |
0.0000 |
|
-0.8173 |
0.8912 |
0.0000 |
| H9 |
-0.3196 |
2.9183 |
0.0000 |
|
2.8966 |
0.4779 |
0.0000 |
| H10 |
1.1357 |
2.4200 |
0.8863 |
|
2.0248 |
1.7454 |
0.8863 |
| H11 |
1.1357 |
2.4200 |
-0.8863 |
|
2.0248 |
1.7454 |
-0.8863 |
| C12 |
0.5192 |
2.2109 |
0.0000 |
|
1.9895 |
1.0953 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
C5 |
H6 |
C7 |
S8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0885 |
2.6410 |
2.2238 |
3.3627 |
2.6411 |
2.1634 |
3.6099 |
4.9289 |
5.3858 |
5.3858 |
4.7579 |
| C2 |
1.0885 |
| 2.2230 |
1.4229 |
2.3361 |
2.2113 |
1.3643 |
2.5580 |
4.1049 |
4.3938 |
4.3938 |
3.7858 |
| H3 |
2.6410 |
2.2230 |
|
1.0893 |
2.1589 |
4.3609 |
3.3475 |
3.6062 |
2.5935 |
3.6533 |
3.6533 |
2.8947 |
| C4 |
2.2238 |
1.4229 |
1.0893 |
|
1.3687 |
3.3726 |
2.3184 |
2.5542 |
2.7174 |
3.2961 |
3.2961 |
2.5783 |
| C5 |
3.3627 |
2.3361 |
2.1589 |
1.3687 |
| 3.5513 |
2.4940 |
1.7351 |
2.1303 |
2.1589 |
2.1589 |
1.4920 |
| H6 |
2.6411 |
2.2113 |
4.3609 |
3.3726 |
3.5513 |
|
1.0863 |
2.4547 |
5.6649 |
5.3621 |
5.3621 |
4.9800 |
| C7 |
2.1634 |
1.3643 |
3.3475 |
2.3184 |
2.4940 |
1.0863 |
| 1.7232 |
4.5907 |
4.4027 |
4.4027 |
3.9535 |
| S8 |
3.6099 |
2.5580 |
3.6062 |
2.5542 |
1.7351 |
2.4547 |
1.7232 |
| 3.7368 |
3.0973 |
3.0973 |
2.8142 |
| H9 |
4.9289 |
4.1049 |
2.5935 |
2.7174 |
2.1303 |
5.6649 |
4.5907 |
3.7368 |
| 1.7754 |
1.7754 |
1.0973 |
| H10 |
5.3858 |
4.3938 |
3.6533 |
3.2961 |
2.1589 |
5.3621 |
4.4027 |
3.0973 |
1.7754 |
| 1.7726 |
1.0997 |
| H11 |
5.3858 |
4.3938 |
3.6533 |
3.2961 |
2.1589 |
5.3621 |
4.4027 |
3.0973 |
1.7754 |
1.7726 |
|
1.0997 |
| C12 |
4.7579 |
3.7858 |
2.8947 |
2.5783 |
1.4920 |
4.9800 |
3.9535 |
2.8142 |
1.0973 |
1.0997 |
1.0997 |
|
Maximum atom distance is 5.6649Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C5 |
113.598 |
|
C2 |
C7 |
S8 |
111.359 |
|
C4 |
C2 |
C7 |
112.548 |
|
C4 |
C5 |
S8 |
110.195 |
|
C4 |
C5 |
C12 |
128.595 |
|
C5 |
S8 |
C7 |
92.299 |
|
S8 |
C5 |
C12 |
121.210 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
124.079 |
|
H1 |
C2 |
C7 |
123.373 |
|
C2 |
C4 |
H3 |
123.939 |
|
C2 |
C7 |
H6 |
128.572 |
|
H3 |
C4 |
C5 |
122.463 |
|
C5 |
C12 |
H9 |
109.778 |
|
C5 |
C12 |
H10 |
111.922 |
|
C5 |
C12 |
H11 |
111.922 |
|
H6 |
C7 |
S8 |
120.069 |
|
H9 |
C12 |
H10 |
107.819 |
|
H9 |
C12 |
H11 |
107.819 |
|
H10 |
C12 |
H11 |
107.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.