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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 C4H6S (Thiophene, 2,5-dihydro-)
1A1 C2V
1910171554
InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=WURYWHAKEJHAOV-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.2493 |
|
1.2493 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3467 |
0.0033 |
|
0.0033 |
1.3467 |
0.0000 |
| C3 |
0.0000 |
-1.3467 |
0.0033 |
|
0.0033 |
-1.3467 |
0.0000 |
| C4 |
0.0000 |
0.6662 |
-1.3392 |
|
-1.3392 |
0.6662 |
0.0000 |
| C5 |
0.0000 |
-0.6662 |
-1.3392 |
|
-1.3392 |
-0.6662 |
0.0000 |
| H6 |
-0.8849 |
1.9774 |
0.1331 |
|
0.1331 |
1.9774 |
-0.8849 |
| H7 |
0.8849 |
1.9774 |
0.1331 |
|
0.1331 |
1.9774 |
0.8849 |
| H8 |
0.8849 |
-1.9774 |
0.1331 |
|
0.1331 |
-1.9774 |
0.8849 |
| H9 |
-0.8849 |
-1.9774 |
0.1331 |
|
0.1331 |
-1.9774 |
-0.8849 |
| H10 |
0.0000 |
1.2666 |
-2.2448 |
|
-2.2448 |
1.2666 |
0.0000 |
| H11 |
0.0000 |
-1.2666 |
-2.2448 |
|
-2.2448 |
-1.2666 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.8347 |
1.8347 |
2.6729 |
2.6729 |
2.4370 |
2.4370 |
2.4370 |
2.4370 |
3.7166 |
3.7166 |
| C2 |
1.8347 |
| 2.6934 |
1.5051 |
2.4195 |
1.0943 |
1.0943 |
3.4423 |
3.4423 |
2.2495 |
3.4472 |
| C3 |
1.8347 |
2.6934 |
| 2.4195 |
1.5051 |
3.4423 |
3.4423 |
1.0943 |
1.0943 |
3.4472 |
2.2495 |
| C4 |
2.6729 |
1.5051 |
2.4195 |
|
1.3325 |
2.1609 |
2.1609 |
3.1526 |
3.1526 |
1.0866 |
2.1345 |
| C5 |
2.6729 |
2.4195 |
1.5051 |
1.3325 |
| 3.1526 |
3.1526 |
2.1609 |
2.1609 |
2.1345 |
1.0866 |
| H6 |
2.4370 |
1.0943 |
3.4423 |
2.1609 |
3.1526 |
| 1.7698 |
4.3326 |
3.9547 |
2.6349 |
4.1184 |
| H7 |
2.4370 |
1.0943 |
3.4423 |
2.1609 |
3.1526 |
1.7698 |
| 3.9547 |
4.3326 |
2.6349 |
4.1184 |
| H8 |
2.4370 |
3.4423 |
1.0943 |
3.1526 |
2.1609 |
4.3326 |
3.9547 |
| 1.7698 |
4.1184 |
2.6349 |
| H9 |
2.4370 |
3.4423 |
1.0943 |
3.1526 |
2.1609 |
3.9547 |
4.3326 |
1.7698 |
| 4.1184 |
2.6349 |
| H10 |
3.7166 |
2.2495 |
3.4472 |
1.0866 |
2.1345 |
2.6349 |
2.6349 |
4.1184 |
4.1184 |
| 2.5333 |
| H11 |
3.7166 |
3.4472 |
2.2495 |
2.1345 |
1.0866 |
4.1184 |
4.1184 |
2.6349 |
2.6349 |
2.5333 |
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Maximum atom distance is 4.3326Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
105.898 |
|
S1 |
C3 |
C5 |
105.898 |
|
C2 |
S1 |
C3 |
94.447 |
|
C2 |
C4 |
C5 |
116.879 |
|
C3 |
C5 |
C4 |
116.879 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
110.027 |
|
S1 |
C2 |
H7 |
110.027 |
|
S1 |
C3 |
H8 |
110.027 |
|
S1 |
C3 |
H9 |
110.027 |
|
C2 |
C4 |
H10 |
119.578 |
|
C3 |
C5 |
H11 |
119.578 |
|
C4 |
C2 |
H6 |
111.490 |
|
C4 |
C2 |
H7 |
111.490 |
|
C4 |
C5 |
H11 |
123.543 |
|
C5 |
C3 |
H8 |
111.490 |
|
C5 |
C3 |
H9 |
111.490 |
|
C5 |
C4 |
H10 |
123.543 |
|
H6 |
C2 |
H7 |
107.916 |
|
H8 |
C3 |
H9 |
107.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.