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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 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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.3507 |
-1.5476 |
0.0000 |
|
-0.8647 |
-2.6783 |
0.0000 |
| C2 |
-1.4109 |
-1.0356 |
0.0000 |
|
-0.6219 |
-1.6359 |
0.0000 |
| H3 |
-2.1053 |
1.0628 |
0.0000 |
|
1.5857 |
-1.7456 |
0.0000 |
| C4 |
-1.2757 |
0.3853 |
0.0000 |
|
0.7115 |
-1.1267 |
0.0000 |
| C5 |
0.0000 |
0.8070 |
0.0000 |
|
0.7778 |
0.2152 |
0.0000 |
| H6 |
-0.0447 |
-2.7202 |
0.0000 |
|
-2.6097 |
-0.7684 |
0.0000 |
| C7 |
-0.2306 |
-1.6691 |
0.0000 |
|
-1.5471 |
-0.6673 |
0.0000 |
| S8 |
1.0637 |
-0.5466 |
0.0000 |
|
-0.8104 |
0.8794 |
0.0000 |
| H9 |
-0.3174 |
2.9092 |
0.0000 |
|
2.8885 |
0.4699 |
0.0000 |
| H10 |
1.1172 |
2.4154 |
0.8747 |
|
2.0300 |
1.7209 |
0.8747 |
| H11 |
1.1172 |
2.4154 |
-0.8747 |
|
2.0300 |
1.7209 |
-0.8747 |
| C12 |
0.5112 |
2.2140 |
0.0000 |
|
1.9975 |
1.0831 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
C5 |
H6 |
C7 |
S8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0703 |
2.6219 |
2.2117 |
3.3272 |
2.5870 |
2.1236 |
3.5581 |
4.8987 |
5.3383 |
5.3383 |
4.7265 |
| C2 |
1.0703 |
| 2.2103 |
1.4273 |
2.3207 |
2.1689 |
1.3395 |
2.5224 |
4.0936 |
4.3664 |
4.3664 |
3.7755 |
| H3 |
2.6219 |
2.2103 |
|
1.0711 |
2.1208 |
4.3078 |
3.3132 |
3.5542 |
2.5701 |
3.6027 |
3.6027 |
2.8586 |
| C4 |
2.2117 |
1.4273 |
1.0711 |
|
1.3436 |
3.3405 |
2.3049 |
2.5181 |
2.6997 |
3.2577 |
3.2577 |
2.5568 |
| C5 |
3.3272 |
2.3207 |
2.1208 |
1.3436 |
| 3.5275 |
2.4868 |
1.7215 |
2.1260 |
2.1448 |
2.1448 |
1.4970 |
| H6 |
2.5870 |
2.1689 |
4.3078 |
3.3405 |
3.5275 |
|
1.0674 |
2.4399 |
5.6360 |
5.3375 |
5.3375 |
4.9654 |
| C7 |
2.1236 |
1.3395 |
3.3132 |
2.3049 |
2.4868 |
1.0674 |
| 1.7133 |
4.5791 |
4.3892 |
4.3892 |
3.9533 |
| S8 |
3.5581 |
2.5224 |
3.5542 |
2.5181 |
1.7215 |
2.4399 |
1.7133 |
| 3.7215 |
3.0889 |
3.0889 |
2.8153 |
| H9 |
4.8987 |
4.0936 |
2.5701 |
2.6997 |
2.1260 |
5.6360 |
4.5791 |
3.7215 |
| 1.7513 |
1.7513 |
1.0816 |
| H10 |
5.3383 |
4.3664 |
3.6027 |
3.2577 |
2.1448 |
5.3375 |
4.3892 |
3.0889 |
1.7513 |
| 1.7494 |
1.0830 |
| H11 |
5.3383 |
4.3664 |
3.6027 |
3.2577 |
2.1448 |
5.3375 |
4.3892 |
3.0889 |
1.7513 |
1.7494 |
|
1.0830 |
| C12 |
4.7265 |
3.7755 |
2.8586 |
2.5568 |
1.4970 |
4.9654 |
3.9533 |
2.8153 |
1.0816 |
1.0830 |
1.0830 |
|
Maximum atom distance is 5.6360Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C5 |
113.731 |
|
C2 |
C7 |
S8 |
110.842 |
|
C4 |
C2 |
C7 |
112.788 |
|
C4 |
C5 |
S8 |
109.866 |
|
C4 |
C5 |
C12 |
128.264 |
|
C5 |
S8 |
C7 |
92.773 |
|
S8 |
C5 |
C12 |
121.870 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
124.013 |
|
H1 |
C2 |
C7 |
123.198 |
|
C2 |
C4 |
H3 |
123.804 |
|
C2 |
C7 |
H6 |
128.255 |
|
H3 |
C4 |
C5 |
122.466 |
|
C5 |
C12 |
H9 |
110.027 |
|
C5 |
C12 |
H10 |
111.461 |
|
C5 |
C12 |
H11 |
111.461 |
|
H6 |
C7 |
S8 |
120.904 |
|
H9 |
C12 |
H10 |
108.009 |
|
H9 |
C12 |
H11 |
108.009 |
|
H10 |
C12 |
H11 |
107.735 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.