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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
wB97X-D/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.2478 |
|
1.2478 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3452 |
0.0017 |
|
0.0017 |
1.3452 |
0.0000 |
| C3 |
0.0000 |
-1.3452 |
0.0017 |
|
0.0017 |
-1.3452 |
0.0000 |
| C4 |
0.0000 |
0.6622 |
-1.3352 |
|
-1.3352 |
0.6622 |
0.0000 |
| C5 |
0.0000 |
-0.6622 |
-1.3352 |
|
-1.3352 |
-0.6622 |
0.0000 |
| H6 |
-0.8858 |
1.9724 |
0.1299 |
|
0.1299 |
1.9724 |
-0.8858 |
| H7 |
0.8858 |
1.9724 |
0.1299 |
|
0.1299 |
1.9724 |
0.8858 |
| H8 |
0.8858 |
-1.9724 |
0.1299 |
|
0.1299 |
-1.9724 |
0.8858 |
| H9 |
-0.8858 |
-1.9724 |
0.1299 |
|
0.1299 |
-1.9724 |
-0.8858 |
| H10 |
0.0000 |
1.2589 |
-2.2411 |
|
-2.2411 |
1.2589 |
0.0000 |
| H11 |
0.0000 |
-1.2589 |
-2.2411 |
|
-2.2411 |
-1.2589 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.8337 |
1.8337 |
2.6666 |
2.6666 |
2.4341 |
2.4341 |
2.4341 |
2.4341 |
3.7091 |
3.7091 |
| C2 |
1.8337 |
| 2.6903 |
1.5012 |
2.4118 |
1.0929 |
1.0929 |
3.4361 |
3.4361 |
2.2444 |
3.4367 |
| C3 |
1.8337 |
2.6903 |
| 2.4118 |
1.5012 |
3.4361 |
3.4361 |
1.0929 |
1.0929 |
3.4367 |
2.2444 |
| C4 |
2.6666 |
1.5012 |
2.4118 |
|
1.3244 |
2.1558 |
2.1558 |
3.1420 |
3.1420 |
1.0848 |
2.1240 |
| C5 |
2.6666 |
2.4118 |
1.5012 |
1.3244 |
| 3.1420 |
3.1420 |
2.1558 |
2.1558 |
2.1240 |
1.0848 |
| H6 |
2.4341 |
1.0929 |
3.4361 |
2.1558 |
3.1420 |
| 1.7715 |
4.3242 |
3.9447 |
2.6297 |
4.1045 |
| H7 |
2.4341 |
1.0929 |
3.4361 |
2.1558 |
3.1420 |
1.7715 |
| 3.9447 |
4.3242 |
2.6297 |
4.1045 |
| H8 |
2.4341 |
3.4361 |
1.0929 |
3.1420 |
2.1558 |
4.3242 |
3.9447 |
| 1.7715 |
4.1045 |
2.6297 |
| H9 |
2.4341 |
3.4361 |
1.0929 |
3.1420 |
2.1558 |
3.9447 |
4.3242 |
1.7715 |
| 4.1045 |
2.6297 |
| H10 |
3.7091 |
2.2444 |
3.4367 |
1.0848 |
2.1240 |
2.6297 |
2.6297 |
4.1045 |
4.1045 |
| 2.5178 |
| H11 |
3.7091 |
3.4367 |
2.2444 |
2.1240 |
1.0848 |
4.1045 |
4.1045 |
2.6297 |
2.6297 |
2.5178 |
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Maximum atom distance is 4.3242Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
105.752 |
|
S1 |
C3 |
C5 |
105.752 |
|
C2 |
S1 |
C3 |
94.374 |
|
C2 |
C4 |
C5 |
117.060 |
|
C3 |
C5 |
C4 |
117.060 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
109.954 |
|
S1 |
C2 |
H7 |
109.954 |
|
S1 |
C3 |
H8 |
109.954 |
|
S1 |
C3 |
H9 |
109.954 |
|
C2 |
C4 |
H10 |
119.569 |
|
C3 |
C5 |
H11 |
119.569 |
|
C4 |
C2 |
H6 |
111.443 |
|
C4 |
C2 |
H7 |
111.443 |
|
C4 |
C5 |
H11 |
123.370 |
|
C5 |
C3 |
H8 |
111.443 |
|
C5 |
C3 |
H9 |
111.443 |
|
C5 |
C4 |
H10 |
123.370 |
|
H6 |
C2 |
H7 |
108.285 |
|
H8 |
C3 |
H9 |
108.285 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.