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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 (Thiophene, 2,5-dihydro-)
1A1 C2V
1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=WURYWHAKEJHAOV-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.2466 |
|
1.2466 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3517 |
0.0023 |
|
0.0023 |
1.3517 |
0.0000 |
| C3 |
0.0000 |
-1.3517 |
0.0023 |
|
0.0023 |
-1.3517 |
0.0000 |
| C4 |
0.0000 |
0.6671 |
-1.3349 |
|
-1.3349 |
0.6671 |
0.0000 |
| C5 |
0.0000 |
-0.6671 |
-1.3349 |
|
-1.3349 |
-0.6671 |
0.0000 |
| H6 |
-0.8889 |
1.9861 |
0.1348 |
|
0.1348 |
1.9861 |
-0.8889 |
| H7 |
0.8889 |
1.9861 |
0.1348 |
|
0.1348 |
1.9861 |
0.8889 |
| H8 |
0.8889 |
-1.9861 |
0.1348 |
|
0.1348 |
-1.9861 |
0.8889 |
| H9 |
-0.8889 |
-1.9861 |
0.1348 |
|
0.1348 |
-1.9861 |
-0.8889 |
| H10 |
0.0000 |
1.2682 |
-2.2462 |
|
-2.2462 |
1.2682 |
0.0000 |
| H11 |
0.0000 |
-1.2682 |
-2.2462 |
|
-2.2462 |
-1.2682 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.8372 |
1.8372 |
2.6663 |
2.6663 |
2.4435 |
2.4435 |
2.4435 |
2.4435 |
3.7159 |
3.7159 |
| C2 |
1.8372 |
| 2.7034 |
1.5022 |
2.4215 |
1.1001 |
1.1001 |
3.4567 |
3.4567 |
2.2500 |
3.4525 |
| C3 |
1.8372 |
2.7034 |
| 2.4215 |
1.5022 |
3.4567 |
3.4567 |
1.1001 |
1.1001 |
3.4525 |
2.2500 |
| C4 |
2.6663 |
1.5022 |
2.4215 |
|
1.3342 |
2.1657 |
2.1657 |
3.1607 |
3.1607 |
1.0917 |
2.1391 |
| C5 |
2.6663 |
2.4215 |
1.5022 |
1.3342 |
| 3.1607 |
3.1607 |
2.1657 |
2.1657 |
2.1391 |
1.0917 |
| H6 |
2.4435 |
1.1001 |
3.4567 |
2.1657 |
3.1607 |
| 1.7779 |
4.3520 |
3.9722 |
2.6410 |
4.1292 |
| H7 |
2.4435 |
1.1001 |
3.4567 |
2.1657 |
3.1607 |
1.7779 |
| 3.9722 |
4.3520 |
2.6410 |
4.1292 |
| H8 |
2.4435 |
3.4567 |
1.1001 |
3.1607 |
2.1657 |
4.3520 |
3.9722 |
| 1.7779 |
4.1292 |
2.6410 |
| H9 |
2.4435 |
3.4567 |
1.1001 |
3.1607 |
2.1657 |
3.9722 |
4.3520 |
1.7779 |
| 4.1292 |
2.6410 |
| H10 |
3.7159 |
2.2500 |
3.4525 |
1.0917 |
2.1391 |
2.6410 |
2.6410 |
4.1292 |
4.1292 |
| 2.5365 |
| H11 |
3.7159 |
3.4525 |
2.2500 |
2.1391 |
1.0917 |
4.1292 |
4.1292 |
2.6410 |
2.6410 |
2.5365 |
|
Maximum atom distance is 4.3520Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
105.521 |
|
S1 |
C3 |
C5 |
105.521 |
|
C2 |
S1 |
C3 |
94.736 |
|
C2 |
C4 |
C5 |
117.111 |
|
C3 |
C5 |
C4 |
117.111 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
110.040 |
|
S1 |
C2 |
H7 |
110.040 |
|
S1 |
C3 |
H8 |
110.040 |
|
S1 |
C3 |
H9 |
110.040 |
|
C2 |
C4 |
H10 |
119.478 |
|
C3 |
C5 |
H11 |
119.478 |
|
C4 |
C2 |
H6 |
111.720 |
|
C4 |
C2 |
H7 |
111.720 |
|
C4 |
C5 |
H11 |
123.411 |
|
C5 |
C3 |
H8 |
111.720 |
|
C5 |
C3 |
H9 |
111.720 |
|
C5 |
C4 |
H10 |
123.411 |
|
H6 |
C2 |
H7 |
107.808 |
|
H8 |
C3 |
H9 |
107.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.