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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, 3-methyl-)
1A' CS
1910171554
InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 INChIKey=QENGPZGAWFQWCZ-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.2185 |
0.7911 |
0.0000 |
|
0.6668 |
-2.2590 |
0.0000 |
| C2 |
-1.2580 |
0.2869 |
0.0000 |
|
0.2166 |
-1.2719 |
0.0000 |
| C3 |
0.0000 |
0.9856 |
0.0000 |
|
0.9841 |
-0.0547 |
0.0000 |
| C4 |
1.0540 |
0.1122 |
0.0000 |
|
0.1705 |
1.0461 |
0.0000 |
| H5 |
-1.8947 |
-1.8230 |
0.0000 |
|
-1.9253 |
-1.7906 |
0.0000 |
| C6 |
-1.1169 |
-1.0717 |
0.0000 |
|
-1.1320 |
-1.0557 |
0.0000 |
| S7 |
0.5491 |
-1.5471 |
0.0000 |
|
-1.5143 |
0.6341 |
0.0000 |
| H8 |
1.1645 |
2.7993 |
0.0000 |
|
2.8596 |
1.0074 |
0.0000 |
| H9 |
-0.3637 |
2.9201 |
0.8823 |
|
2.8954 |
-0.5252 |
0.8823 |
| H10 |
-0.3637 |
2.9201 |
-0.8823 |
|
2.8954 |
-0.5252 |
-0.8823 |
| C11 |
0.1176 |
2.4861 |
0.0000 |
|
2.4888 |
-0.0204 |
0.0000 |
| H12 |
2.1090 |
0.3520 |
0.0000 |
|
0.4685 |
2.0862 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
C4 |
H5 |
C6 |
S7 |
H8 |
H9 |
H10 |
C11 |
H12 |
| H1 |
|
1.0849 |
2.2270 |
3.3422 |
2.6341 |
2.1642 |
3.6232 |
3.9342 |
2.9583 |
2.9583 |
2.8863 |
4.3498 |
| C2 |
1.0849 |
|
1.4390 |
2.3185 |
2.2039 |
1.3659 |
2.5747 |
3.4901 |
2.9175 |
2.9175 |
2.5941 |
3.3676 |
| C3 |
2.2270 |
1.4390 |
|
1.3688 |
3.3879 |
2.3409 |
2.5916 |
2.1554 |
2.1571 |
2.1571 |
1.5052 |
2.2021 |
| C4 |
3.3422 |
2.3185 |
1.3688 |
| 3.5270 |
2.4727 |
1.7344 |
2.6894 |
3.2669 |
3.2669 |
2.5520 |
1.0820 |
| H5 |
2.6341 |
2.2039 |
3.3879 |
3.5270 |
|
1.0814 |
2.4594 |
5.5430 |
5.0616 |
5.0616 |
4.7559 |
4.5564 |
| C6 |
2.1642 |
1.3659 |
2.3409 |
2.4727 |
1.0814 |
| 1.7325 |
4.4933 |
4.1570 |
4.1570 |
3.7660 |
3.5261 |
| S7 |
3.6232 |
2.5747 |
2.5916 |
1.7344 |
2.4594 |
1.7325 |
| 4.3898 |
4.6441 |
4.6441 |
4.0563 |
2.4576 |
| H8 |
3.9342 |
3.4901 |
2.1554 |
2.6894 |
5.5430 |
4.4933 |
4.3898 |
| 1.7688 |
1.7688 |
1.0927 |
2.6232 |
| H9 |
2.9583 |
2.9175 |
2.1571 |
3.2669 |
5.0616 |
4.1570 |
4.6441 |
1.7688 |
| 1.7646 |
1.0948 |
3.6726 |
| H10 |
2.9583 |
2.9175 |
2.1571 |
3.2669 |
5.0616 |
4.1570 |
4.6441 |
1.7688 |
1.7646 |
|
1.0948 |
3.6726 |
| C11 |
2.8863 |
2.5941 |
1.5052 |
2.5520 |
4.7559 |
3.7660 |
4.0563 |
1.0927 |
1.0948 |
1.0948 |
| 2.9189 |
| H12 |
4.3498 |
3.3676 |
2.2021 |
1.0820 |
4.5564 |
3.5261 |
2.4576 |
2.6232 |
3.6726 |
3.6726 |
2.9189 |
|
Maximum atom distance is 5.5430Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C4 |
111.302 |
|
C2 |
C3 |
C11 |
123.533 |
|
C2 |
C6 |
S7 |
111.856 |
|
C3 |
C2 |
C6 |
113.120 |
|
C3 |
C4 |
S7 |
112.726 |
|
C4 |
C3 |
C11 |
125.166 |
|
C4 |
S7 |
C6 |
90.996 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
123.255 |
|
H1 |
C2 |
C6 |
123.625 |
|
C2 |
C6 |
H5 |
128.076 |
|
C3 |
C4 |
H12 |
127.543 |
|
C3 |
C11 |
H8 |
111.138 |
|
C3 |
C11 |
H9 |
111.151 |
|
C3 |
C11 |
H10 |
111.151 |
|
H5 |
C6 |
S7 |
120.068 |
|
S7 |
C4 |
H12 |
119.731 |
|
H8 |
C11 |
H9 |
107.917 |
|
H8 |
C11 |
H10 |
107.917 |
|
H9 |
C11 |
H10 |
107.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.