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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.6918 |
-2.2062 |
0.0000 |
|
-2.2279 |
-1.6632 |
0.0000 |
| C2 |
-0.9094 |
-1.4635 |
0.0000 |
|
-1.4751 |
-0.8904 |
0.0000 |
| H3 |
-2.1372 |
0.4111 |
0.0000 |
|
0.3835 |
-2.1423 |
0.0000 |
| C4 |
-1.1524 |
-0.0299 |
0.0000 |
|
-0.0447 |
-1.1519 |
0.0000 |
| C5 |
0.0000 |
0.7109 |
0.0000 |
|
0.7108 |
-0.0092 |
0.0000 |
| H6 |
0.8810 |
-2.7397 |
0.0000 |
|
-2.7282 |
0.9163 |
0.0000 |
| C7 |
0.4230 |
-1.7659 |
0.0000 |
|
-1.7603 |
0.4457 |
0.0000 |
| S8 |
1.4037 |
-0.3291 |
0.0000 |
|
-0.3110 |
1.4078 |
0.0000 |
| H9 |
-0.8469 |
2.6794 |
0.0000 |
|
2.6682 |
-0.8813 |
0.0000 |
| H10 |
0.6806 |
2.5681 |
0.8830 |
|
2.5766 |
0.6475 |
0.8830 |
| H11 |
0.6806 |
2.5681 |
-0.8830 |
|
2.5766 |
0.6475 |
-0.8830 |
| C12 |
0.1417 |
2.2218 |
0.0000 |
|
2.2234 |
0.1130 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
C5 |
H6 |
C7 |
S8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0788 |
2.6550 |
2.2422 |
3.3722 |
2.6276 |
2.1601 |
3.6202 |
4.9581 |
5.4039 |
5.4039 |
4.7926 |
| C2 |
1.0788 |
| 2.2409 |
1.4541 |
2.3569 |
2.1987 |
1.3662 |
2.5763 |
4.1433 |
4.4228 |
4.4228 |
3.8322 |
| H3 |
2.6550 |
2.2409 |
|
1.0790 |
2.1581 |
4.3632 |
3.3606 |
3.6174 |
2.6096 |
3.6568 |
3.6568 |
2.9106 |
| C4 |
2.2422 |
1.4541 |
1.0790 |
|
1.3699 |
3.3880 |
2.3443 |
2.5736 |
2.7264 |
3.2998 |
3.2998 |
2.5970 |
| C5 |
3.3722 |
2.3569 |
2.1581 |
1.3699 |
| 3.5613 |
2.5126 |
1.7470 |
2.1429 |
2.1661 |
2.1661 |
1.5175 |
| H6 |
2.6276 |
2.1987 |
4.3632 |
3.3880 |
3.5613 |
|
1.0762 |
2.4667 |
5.6879 |
5.3845 |
5.3845 |
5.0163 |
| C7 |
2.1601 |
1.3662 |
3.3606 |
2.3443 |
2.5126 |
1.0762 |
| 1.7396 |
4.6231 |
4.4305 |
4.4305 |
3.9976 |
| S8 |
3.6202 |
2.5763 |
3.6174 |
2.5736 |
1.7470 |
2.4667 |
1.7396 |
| 3.7571 |
3.1138 |
3.1138 |
2.8460 |
| H9 |
4.9581 |
4.1433 |
2.6096 |
2.7264 |
2.1429 |
5.6879 |
4.6231 |
3.7571 |
| 1.7678 |
1.7678 |
1.0893 |
| H10 |
5.4039 |
4.4228 |
3.6568 |
3.2998 |
2.1661 |
5.3845 |
4.4305 |
3.1138 |
1.7678 |
| 1.7659 |
1.0909 |
| H11 |
5.4039 |
4.4228 |
3.6568 |
3.2998 |
2.1661 |
5.3845 |
4.4305 |
3.1138 |
1.7678 |
1.7659 |
|
1.0909 |
| C12 |
4.7926 |
3.8322 |
2.9106 |
2.5970 |
1.5175 |
5.0163 |
3.9976 |
2.8460 |
1.0893 |
1.0909 |
1.0909 |
|
Maximum atom distance is 5.6879Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C5 |
113.111 |
|
C2 |
C7 |
S8 |
111.527 |
|
C4 |
C2 |
C7 |
112.411 |
|
C4 |
C5 |
S8 |
110.733 |
|
C4 |
C5 |
C12 |
128.089 |
|
C5 |
S8 |
C7 |
92.218 |
|
S8 |
C5 |
C12 |
121.178 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
123.888 |
|
H1 |
C2 |
C7 |
123.701 |
|
C2 |
C4 |
H3 |
123.744 |
|
C2 |
C7 |
H6 |
127.981 |
|
H3 |
C4 |
C5 |
123.145 |
|
C5 |
C12 |
H9 |
109.483 |
|
C5 |
C12 |
H10 |
111.234 |
|
C5 |
C12 |
H11 |
111.234 |
|
H6 |
C7 |
S8 |
120.492 |
|
H9 |
C12 |
H10 |
108.363 |
|
H9 |
C12 |
H11 |
108.363 |
|
H10 |
C12 |
H11 |
108.072 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.