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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 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
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.2400 |
|
1.2400 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3438 |
0.0046 |
|
0.0046 |
1.3438 |
0.0000 |
| C3 |
0.0000 |
-1.3438 |
0.0046 |
|
0.0046 |
-1.3438 |
0.0000 |
| C4 |
0.0000 |
0.6563 |
-1.3315 |
|
-1.3315 |
0.6563 |
0.0000 |
| C5 |
0.0000 |
-0.6563 |
-1.3315 |
|
-1.3315 |
-0.6563 |
0.0000 |
| H6 |
-0.8766 |
1.9682 |
0.1359 |
|
0.1359 |
1.9682 |
-0.8766 |
| H7 |
0.8766 |
1.9682 |
0.1359 |
|
0.1359 |
1.9682 |
0.8766 |
| H8 |
0.8766 |
-1.9682 |
0.1359 |
|
0.1359 |
-1.9682 |
0.8766 |
| H9 |
-0.8766 |
-1.9682 |
0.1359 |
|
0.1359 |
-1.9682 |
-0.8766 |
| H10 |
0.0000 |
1.2477 |
-2.2306 |
|
-2.2306 |
1.2477 |
0.0000 |
| H11 |
0.0000 |
-1.2477 |
-2.2306 |
|
-2.2306 |
-1.2477 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.8253 |
1.8253 |
2.6539 |
2.6539 |
2.4210 |
2.4210 |
2.4210 |
2.4210 |
3.6881 |
3.6881 |
| C2 |
1.8253 |
| 2.6876 |
1.5026 |
2.4053 |
1.0842 |
1.0842 |
3.4285 |
3.4285 |
2.2373 |
3.4223 |
| C3 |
1.8253 |
2.6876 |
| 2.4053 |
1.5026 |
3.4285 |
3.4285 |
1.0842 |
1.0842 |
3.4223 |
2.2373 |
| C4 |
2.6539 |
1.5026 |
2.4053 |
|
1.3126 |
2.1547 |
2.1547 |
3.1320 |
3.1320 |
1.0762 |
2.1056 |
| C5 |
2.6539 |
2.4053 |
1.5026 |
1.3126 |
| 3.1320 |
3.1320 |
2.1547 |
2.1547 |
2.1056 |
1.0762 |
| H6 |
2.4210 |
1.0842 |
3.4285 |
2.1547 |
3.1320 |
| 1.7531 |
4.3092 |
3.9364 |
2.6245 |
4.0879 |
| H7 |
2.4210 |
1.0842 |
3.4285 |
2.1547 |
3.1320 |
1.7531 |
| 3.9364 |
4.3092 |
2.6245 |
4.0879 |
| H8 |
2.4210 |
3.4285 |
1.0842 |
3.1320 |
2.1547 |
4.3092 |
3.9364 |
| 1.7531 |
4.0879 |
2.6245 |
| H9 |
2.4210 |
3.4285 |
1.0842 |
3.1320 |
2.1547 |
3.9364 |
4.3092 |
1.7531 |
| 4.0879 |
2.6245 |
| H10 |
3.6881 |
2.2373 |
3.4223 |
1.0762 |
2.1056 |
2.6245 |
2.6245 |
4.0879 |
4.0879 |
| 2.4954 |
| H11 |
3.6881 |
3.4223 |
2.2373 |
2.1056 |
1.0762 |
4.0879 |
4.0879 |
2.6245 |
2.6245 |
2.4954 |
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Maximum atom distance is 4.3092Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
105.366 |
|
S1 |
C3 |
C5 |
105.366 |
|
C2 |
S1 |
C3 |
94.815 |
|
C2 |
C4 |
C5 |
117.227 |
|
C3 |
C5 |
C4 |
117.227 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
110.002 |
|
S1 |
C2 |
H7 |
110.002 |
|
S1 |
C3 |
H8 |
110.002 |
|
S1 |
C3 |
H9 |
110.002 |
|
C2 |
C4 |
H10 |
119.439 |
|
C3 |
C5 |
H11 |
119.439 |
|
C4 |
C2 |
H6 |
111.787 |
|
C4 |
C2 |
H7 |
111.787 |
|
C4 |
C5 |
H11 |
123.335 |
|
C5 |
C3 |
H8 |
111.787 |
|
C5 |
C3 |
H9 |
111.787 |
|
C5 |
C4 |
H10 |
123.335 |
|
H6 |
C2 |
H7 |
107.896 |
|
H8 |
C3 |
H9 |
107.896 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.