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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.7678 |
-2.1894 |
0.0000 |
|
-1.6423 |
-2.2850 |
0.0000 |
| C2 |
-0.9571 |
-1.4598 |
0.0000 |
|
-1.1538 |
-1.3099 |
0.0000 |
| H3 |
-2.1615 |
0.4462 |
0.0000 |
|
1.0033 |
-1.9659 |
0.0000 |
| C4 |
-1.1730 |
-0.0145 |
0.0000 |
|
0.2970 |
-1.1349 |
0.0000 |
| C5 |
0.0000 |
0.7397 |
0.0000 |
|
0.7132 |
0.1961 |
0.0000 |
| H6 |
0.8351 |
-2.8102 |
0.0000 |
|
-2.9311 |
0.0602 |
0.0000 |
| C7 |
0.3854 |
-1.8207 |
0.0000 |
|
-1.8577 |
-0.1111 |
0.0000 |
| S8 |
1.4645 |
-0.3605 |
0.0000 |
|
-0.7359 |
1.3165 |
0.0000 |
| H9 |
-0.8242 |
2.7311 |
0.0000 |
|
2.8519 |
-0.0706 |
0.0000 |
| H10 |
0.7181 |
2.6016 |
0.8915 |
|
2.3181 |
1.3821 |
0.8915 |
| H11 |
0.7181 |
2.6016 |
-0.8915 |
|
2.3181 |
1.3821 |
-0.8915 |
| C12 |
0.1685 |
2.2509 |
0.0000 |
|
2.1257 |
0.7592 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
C5 |
H6 |
C7 |
S8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0907 |
2.6648 |
2.2547 |
3.4212 |
2.6760 |
2.1845 |
3.7139 |
5.0101 |
5.4706 |
5.4706 |
4.8441 |
| C2 |
1.0907 |
| 2.2546 |
1.4612 |
2.3987 |
2.2441 |
1.3901 |
2.6594 |
4.1930 |
4.4828 |
4.4828 |
3.8776 |
| H3 |
2.6648 |
2.2546 |
|
1.0906 |
2.1813 |
4.4254 |
3.4096 |
3.7147 |
2.6475 |
3.7058 |
3.7058 |
2.9472 |
| C4 |
2.2547 |
1.4612 |
1.0906 |
|
1.3945 |
3.4421 |
2.3855 |
2.6601 |
2.7677 |
3.3489 |
3.3489 |
2.6328 |
| C5 |
3.4212 |
2.3987 |
2.1813 |
1.3945 |
| 3.6468 |
2.5892 |
1.8318 |
2.1553 |
2.1857 |
2.1857 |
1.5206 |
| H6 |
2.6760 |
2.2441 |
4.4254 |
3.4421 |
3.6468 |
|
1.0869 |
2.5293 |
5.7845 |
5.4861 |
5.4861 |
5.1049 |
| C7 |
2.1845 |
1.3901 |
3.4096 |
2.3855 |
2.5892 |
1.0869 |
| 1.8157 |
4.7098 |
4.5236 |
4.5236 |
4.0774 |
| S8 |
3.7139 |
2.6594 |
3.7147 |
2.6601 |
1.8318 |
2.5293 |
1.8157 |
| 3.8467 |
3.1822 |
3.1822 |
2.9154 |
| H9 |
5.0101 |
4.1930 |
2.6475 |
2.7677 |
2.1553 |
5.7845 |
4.7098 |
3.8467 |
| 1.7861 |
1.7861 |
1.1027 |
| H10 |
5.4706 |
4.4828 |
3.7058 |
3.3489 |
2.1857 |
5.4861 |
4.5236 |
3.1822 |
1.7861 |
| 1.7831 |
1.1045 |
| H11 |
5.4706 |
4.4828 |
3.7058 |
3.3489 |
2.1857 |
5.4861 |
4.5236 |
3.1822 |
1.7861 |
1.7831 |
|
1.1045 |
| C12 |
4.8441 |
3.8776 |
2.9472 |
2.6328 |
1.5206 |
5.1049 |
4.0774 |
2.9154 |
1.1027 |
1.1045 |
1.1045 |
|
Maximum atom distance is 5.7845Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C5 |
114.245 |
|
C2 |
C7 |
S8 |
111.417 |
|
C4 |
C2 |
C7 |
113.546 |
|
C4 |
C5 |
S8 |
110.344 |
|
C4 |
C5 |
C12 |
129.102 |
|
C5 |
S8 |
C7 |
90.448 |
|
S8 |
C5 |
C12 |
120.554 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
123.489 |
|
H1 |
C2 |
C7 |
122.965 |
|
C2 |
C4 |
H3 |
123.485 |
|
C2 |
C7 |
H6 |
129.492 |
|
H3 |
C4 |
C5 |
122.270 |
|
C5 |
C12 |
H9 |
109.454 |
|
C5 |
C12 |
H10 |
111.758 |
|
C5 |
C12 |
H11 |
111.758 |
|
H6 |
C7 |
S8 |
119.091 |
|
H9 |
C12 |
H10 |
108.041 |
|
H9 |
C12 |
H11 |
108.041 |
|
H10 |
C12 |
H11 |
107.646 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.