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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 (Thiophene, 2,5-dihydro-)
1A1 C2V
1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=WURYWHAKEJHAOV-UHFFFAOYSA-N
B3LYP/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.2596 |
|
1.2596 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3578 |
-0.0056 |
|
-0.0056 |
1.3578 |
0.0000 |
| C3 |
0.0000 |
-1.3578 |
-0.0056 |
|
-0.0056 |
-1.3578 |
0.0000 |
| C4 |
0.0000 |
0.6675 |
-1.3408 |
|
-1.3408 |
0.6675 |
0.0000 |
| C5 |
0.0000 |
-0.6675 |
-1.3408 |
|
-1.3408 |
-0.6675 |
0.0000 |
| H6 |
-0.8895 |
1.9902 |
0.1289 |
|
0.1289 |
1.9902 |
-0.8895 |
| H7 |
0.8895 |
1.9902 |
0.1289 |
|
0.1289 |
1.9902 |
0.8895 |
| H8 |
0.8895 |
-1.9902 |
0.1289 |
|
0.1289 |
-1.9902 |
0.8895 |
| H9 |
-0.8895 |
-1.9902 |
0.1289 |
|
0.1289 |
-1.9902 |
-0.8895 |
| H10 |
0.0000 |
1.2621 |
-2.2566 |
|
-2.2566 |
1.2621 |
0.0000 |
| H11 |
0.0000 |
-1.2621 |
-2.2566 |
|
-2.2566 |
-1.2621 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.8560 |
1.8560 |
2.6847 |
2.6847 |
2.4558 |
2.4558 |
2.4558 |
2.4558 |
3.7358 |
3.7358 |
| C2 |
1.8560 |
| 2.7156 |
1.5030 |
2.4258 |
1.0996 |
1.0996 |
3.4668 |
3.4668 |
2.2529 |
3.4540 |
| C3 |
1.8560 |
2.7156 |
| 2.4258 |
1.5030 |
3.4668 |
3.4668 |
1.0996 |
1.0996 |
3.4540 |
2.2529 |
| C4 |
2.6847 |
1.5030 |
2.4258 |
|
1.3350 |
2.1681 |
2.1681 |
3.1646 |
3.1646 |
1.0919 |
2.1358 |
| C5 |
2.6847 |
2.4258 |
1.5030 |
1.3350 |
| 3.1646 |
3.1646 |
2.1681 |
2.1681 |
2.1358 |
1.0919 |
| H6 |
2.4558 |
1.0996 |
3.4668 |
2.1681 |
3.1646 |
| 1.7789 |
4.3599 |
3.9805 |
2.6480 |
4.1303 |
| H7 |
2.4558 |
1.0996 |
3.4668 |
2.1681 |
3.1646 |
1.7789 |
| 3.9805 |
4.3599 |
2.6480 |
4.1303 |
| H8 |
2.4558 |
3.4668 |
1.0996 |
3.1646 |
2.1681 |
4.3599 |
3.9805 |
| 1.7789 |
4.1303 |
2.6480 |
| H9 |
2.4558 |
3.4668 |
1.0996 |
3.1646 |
2.1681 |
3.9805 |
4.3599 |
1.7789 |
| 4.1303 |
2.6480 |
| H10 |
3.7358 |
2.2529 |
3.4540 |
1.0919 |
2.1358 |
2.6480 |
2.6480 |
4.1303 |
4.1303 |
| 2.5241 |
| H11 |
3.7358 |
3.4540 |
2.2529 |
2.1358 |
1.0919 |
4.1303 |
4.1303 |
2.6480 |
2.6480 |
2.5241 |
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Maximum atom distance is 4.3599Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
105.639 |
|
S1 |
C3 |
C5 |
105.639 |
|
C2 |
S1 |
C3 |
94.040 |
|
C2 |
C4 |
C5 |
117.341 |
|
C3 |
C5 |
C4 |
117.341 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
109.715 |
|
S1 |
C2 |
H7 |
109.715 |
|
S1 |
C3 |
H8 |
109.715 |
|
S1 |
C3 |
H9 |
109.715 |
|
C2 |
C4 |
H10 |
119.666 |
|
C3 |
C5 |
H11 |
119.666 |
|
C4 |
C2 |
H6 |
111.891 |
|
C4 |
C2 |
H7 |
111.891 |
|
C4 |
C5 |
H11 |
122.993 |
|
C5 |
C3 |
H8 |
111.891 |
|
C5 |
C3 |
H9 |
111.891 |
|
C5 |
C4 |
H10 |
122.993 |
|
H6 |
C2 |
H7 |
107.969 |
|
H8 |
C3 |
H9 |
107.969 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.