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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
B97D3/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.2549 |
|
1.2549 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3527 |
-0.0047 |
|
-0.0047 |
1.3527 |
0.0000 |
| C3 |
0.0000 |
-1.3527 |
-0.0047 |
|
-0.0047 |
-1.3527 |
0.0000 |
| C4 |
0.0000 |
0.6661 |
-1.3377 |
|
-1.3377 |
0.6661 |
0.0000 |
| C5 |
0.0000 |
-0.6661 |
-1.3377 |
|
-1.3377 |
-0.6661 |
0.0000 |
| H6 |
-0.8857 |
1.9845 |
0.1314 |
|
0.1314 |
1.9845 |
-0.8857 |
| H7 |
0.8857 |
1.9845 |
0.1314 |
|
0.1314 |
1.9845 |
0.8857 |
| H8 |
0.8857 |
-1.9845 |
0.1314 |
|
0.1314 |
-1.9845 |
0.8857 |
| H9 |
-0.8857 |
-1.9845 |
0.1314 |
|
0.1314 |
-1.9845 |
-0.8857 |
| H10 |
0.0000 |
1.2610 |
-2.2478 |
|
-2.2478 |
1.2610 |
0.0000 |
| H11 |
0.0000 |
-1.2610 |
-2.2478 |
|
-2.2478 |
-1.2610 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.8484 |
1.8484 |
2.6768 |
2.6768 |
2.4464 |
2.4464 |
2.4464 |
2.4464 |
3.7227 |
3.7227 |
| C2 |
1.8484 |
| 2.7054 |
1.4994 |
2.4192 |
1.0964 |
1.0964 |
3.4553 |
3.4553 |
2.2449 |
3.4442 |
| C3 |
1.8484 |
2.7054 |
| 2.4192 |
1.4994 |
3.4553 |
3.4553 |
1.0964 |
1.0964 |
3.4442 |
2.2449 |
| C4 |
2.6768 |
1.4994 |
2.4192 |
|
1.3322 |
2.1635 |
2.1635 |
3.1572 |
3.1572 |
1.0872 |
2.1312 |
| C5 |
2.6768 |
2.4192 |
1.4994 |
1.3322 |
| 3.1572 |
3.1572 |
2.1635 |
2.1635 |
2.1312 |
1.0872 |
| H6 |
2.4464 |
1.0964 |
3.4553 |
2.1635 |
3.1572 |
| 1.7714 |
4.3463 |
3.9689 |
2.6398 |
4.1204 |
| H7 |
2.4464 |
1.0964 |
3.4553 |
2.1635 |
3.1572 |
1.7714 |
| 3.9689 |
4.3463 |
2.6398 |
4.1204 |
| H8 |
2.4464 |
3.4553 |
1.0964 |
3.1572 |
2.1635 |
4.3463 |
3.9689 |
| 1.7714 |
4.1204 |
2.6398 |
| H9 |
2.4464 |
3.4553 |
1.0964 |
3.1572 |
2.1635 |
3.9689 |
4.3463 |
1.7714 |
| 4.1204 |
2.6398 |
| H10 |
3.7227 |
2.2449 |
3.4442 |
1.0872 |
2.1312 |
2.6398 |
2.6398 |
4.1204 |
4.1204 |
| 2.5220 |
| H11 |
3.7227 |
3.4442 |
2.2449 |
2.1312 |
1.0872 |
4.1204 |
4.1204 |
2.6398 |
2.6398 |
2.5220 |
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Maximum atom distance is 4.3463Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
105.709 |
|
S1 |
C3 |
C5 |
105.709 |
|
C2 |
S1 |
C3 |
94.080 |
|
C2 |
C4 |
C5 |
117.251 |
|
C3 |
C5 |
C4 |
117.251 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
109.699 |
|
S1 |
C2 |
H7 |
109.699 |
|
S1 |
C3 |
H8 |
109.699 |
|
S1 |
C3 |
H9 |
109.699 |
|
C2 |
C4 |
H10 |
119.579 |
|
C3 |
C5 |
H11 |
119.579 |
|
C4 |
C2 |
H6 |
111.976 |
|
C4 |
C2 |
H7 |
111.976 |
|
C4 |
C5 |
H11 |
123.170 |
|
C5 |
C3 |
H8 |
111.976 |
|
C5 |
C3 |
H9 |
111.976 |
|
C5 |
C4 |
H10 |
123.170 |
|
H6 |
C2 |
H7 |
107.765 |
|
H8 |
C3 |
H9 |
107.765 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.