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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 C4H4S (Thiophene)
1A1 C2V
1910171554
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H INChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N
HF/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 |
1.1936 |
|
1.1936 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2363 |
-0.0151 |
|
-0.0151 |
1.2363 |
0.0000 |
| C3 |
0.0000 |
-1.2363 |
-0.0151 |
|
-0.0151 |
-1.2363 |
0.0000 |
| C4 |
0.0000 |
0.7187 |
-1.2612 |
|
-1.2612 |
0.7187 |
0.0000 |
| C5 |
0.0000 |
-0.7187 |
-1.2612 |
|
-1.2612 |
-0.7187 |
0.0000 |
| H6 |
0.0000 |
2.2769 |
0.2676 |
|
0.2676 |
2.2769 |
0.0000 |
| H7 |
0.0000 |
-2.2769 |
0.2676 |
|
0.2676 |
-2.2769 |
0.0000 |
| H8 |
0.0000 |
1.3204 |
-2.1586 |
|
-2.1586 |
1.3204 |
0.0000 |
| H9 |
0.0000 |
-1.3204 |
-2.1586 |
|
-2.1586 |
-1.3204 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.7290 |
1.7290 |
2.5579 |
2.5579 |
2.4580 |
2.4580 |
3.6028 |
3.6028 |
| C2 |
1.7290 |
| 2.4727 |
1.3493 |
2.3184 |
1.0783 |
3.5246 |
2.1451 |
3.3363 |
| C3 |
1.7290 |
2.4727 |
| 2.3184 |
1.3493 |
3.5246 |
1.0783 |
3.3363 |
2.1451 |
| C4 |
2.5579 |
1.3493 |
2.3184 |
|
1.4375 |
2.1829 |
3.3632 |
1.0804 |
2.2278 |
| C5 |
2.5579 |
2.3184 |
1.3493 |
1.4375 |
| 3.3632 |
2.1829 |
2.2278 |
1.0804 |
| H6 |
2.4580 |
1.0783 |
3.5246 |
2.1829 |
3.3632 |
| 4.5538 |
2.6079 |
4.3389 |
| H7 |
2.4580 |
3.5246 |
1.0783 |
3.3632 |
2.1829 |
4.5538 |
| 4.3389 |
2.6079 |
| H8 |
3.6028 |
2.1451 |
3.3363 |
1.0804 |
2.2278 |
2.6079 |
4.3389 |
| 2.6407 |
| H9 |
3.6028 |
3.3363 |
2.1451 |
2.2278 |
1.0804 |
4.3389 |
2.6079 |
2.6407 |
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Maximum atom distance is 4.5538Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
111.795 |
|
S1 |
C3 |
C5 |
111.795 |
|
C2 |
S1 |
C3 |
91.294 |
|
C2 |
C4 |
C5 |
112.557 |
|
C3 |
C5 |
C4 |
112.557 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.448 |
|
S1 |
C3 |
H7 |
120.448 |
|
C2 |
C4 |
H8 |
123.603 |
|
C3 |
C5 |
H9 |
123.603 |
|
C4 |
C2 |
H6 |
127.757 |
|
C4 |
C5 |
H9 |
123.840 |
|
C5 |
C3 |
H7 |
127.757 |
|
C5 |
C4 |
H8 |
123.840 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.