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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.3920 |
-1.5495 |
0.0000 |
|
-0.8468 |
-2.7213 |
0.0000 |
| C2 |
-1.4401 |
-1.0373 |
0.0000 |
|
-0.6104 |
-1.6666 |
0.0000 |
| H3 |
-2.1424 |
1.0745 |
0.0000 |
|
1.6126 |
-1.7731 |
0.0000 |
| C4 |
-1.3037 |
0.3914 |
0.0000 |
|
0.7286 |
-1.1498 |
0.0000 |
| C5 |
0.0000 |
0.8144 |
0.0000 |
|
0.7842 |
0.2197 |
0.0000 |
| H6 |
-0.0508 |
-2.7446 |
0.0000 |
|
-2.6292 |
-0.7893 |
0.0000 |
| C7 |
-0.2341 |
-1.6818 |
0.0000 |
|
-1.5563 |
-0.6791 |
0.0000 |
| S8 |
1.0892 |
-0.5544 |
0.0000 |
|
-0.8277 |
0.8992 |
0.0000 |
| H9 |
-0.3279 |
2.9254 |
0.0000 |
|
2.9054 |
0.4734 |
0.0000 |
| H10 |
1.1276 |
2.4349 |
0.8871 |
|
2.0404 |
1.7427 |
0.8871 |
| H11 |
1.1276 |
2.4349 |
-0.8871 |
|
2.0404 |
1.7427 |
-0.8871 |
| C12 |
0.5165 |
2.2291 |
0.0000 |
|
2.0072 |
1.0987 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
C5 |
H6 |
C7 |
S8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0810 |
2.6359 |
2.2252 |
3.3630 |
2.6286 |
2.1620 |
3.6206 |
4.9280 |
5.3898 |
5.3898 |
4.7684 |
| C2 |
1.0810 |
| 2.2255 |
1.4352 |
2.3458 |
2.2012 |
1.3674 |
2.5749 |
4.1158 |
4.4087 |
4.4087 |
3.8076 |
| H3 |
2.6359 |
2.2255 |
|
1.0816 |
2.1581 |
4.3544 |
3.3525 |
3.6189 |
2.5919 |
3.6511 |
3.6511 |
2.8988 |
| C4 |
2.2252 |
1.4352 |
1.0816 |
|
1.3706 |
3.3771 |
2.3329 |
2.5730 |
2.7154 |
3.2976 |
3.2976 |
2.5866 |
| C5 |
3.3630 |
2.3458 |
2.1581 |
1.3706 |
| 3.5594 |
2.5072 |
1.7493 |
2.1363 |
2.1644 |
2.1644 |
1.5061 |
| H6 |
2.6286 |
2.2012 |
4.3544 |
3.3771 |
3.5594 |
|
1.0785 |
2.4691 |
5.6768 |
5.3855 |
5.3855 |
5.0060 |
| C7 |
2.1620 |
1.3674 |
3.3525 |
2.3329 |
2.5072 |
1.0785 |
| 1.7384 |
4.6082 |
4.4259 |
4.4259 |
3.9823 |
| S8 |
3.6206 |
2.5749 |
3.6189 |
2.5730 |
1.7493 |
2.4691 |
1.7384 |
| 3.7573 |
3.1184 |
3.1184 |
2.8418 |
| H9 |
4.9280 |
4.1158 |
2.5919 |
2.7154 |
2.1363 |
5.6768 |
4.6082 |
3.7573 |
| 1.7737 |
1.7737 |
1.0945 |
| H10 |
5.3898 |
4.4087 |
3.6511 |
3.2976 |
2.1644 |
5.3855 |
4.4259 |
3.1184 |
1.7737 |
| 1.7742 |
1.0967 |
| H11 |
5.3898 |
4.4087 |
3.6511 |
3.2976 |
2.1644 |
5.3855 |
4.4259 |
3.1184 |
1.7737 |
1.7742 |
|
1.0967 |
| C12 |
4.7684 |
3.8076 |
2.8988 |
2.5866 |
1.5061 |
5.0060 |
3.9823 |
2.8418 |
1.0945 |
1.0967 |
1.0967 |
|
Maximum atom distance is 5.6768Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C5 |
113.426 |
|
C2 |
C7 |
S8 |
111.449 |
|
C4 |
C2 |
C7 |
112.668 |
|
C4 |
C5 |
S8 |
110.534 |
|
C4 |
C5 |
C12 |
128.031 |
|
C5 |
S8 |
C7 |
91.922 |
|
S8 |
C5 |
C12 |
121.435 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
123.736 |
|
H1 |
C2 |
C7 |
123.596 |
|
C2 |
C4 |
H3 |
123.710 |
|
C2 |
C7 |
H6 |
127.906 |
|
H3 |
C4 |
C5 |
122.863 |
|
C5 |
C12 |
H9 |
109.449 |
|
C5 |
C12 |
H10 |
111.551 |
|
C5 |
C12 |
H11 |
111.551 |
|
H6 |
C7 |
S8 |
120.645 |
|
H9 |
C12 |
H10 |
108.094 |
|
H9 |
C12 |
H11 |
108.094 |
|
H10 |
C12 |
H11 |
107.976 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.