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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 C3H8S2 (1,3-Propanedithiol)
1A1 C1
1910171554
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N
HF/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1692 |
|
0.0000 |
0.1692 |
0.0000 |
| C2 |
0.0000 |
1.2602 |
-0.6936 |
|
1.2602 |
-0.6936 |
0.0000 |
| C3 |
0.0000 |
-1.2602 |
-0.6936 |
|
-1.2602 |
-0.6936 |
0.0000 |
| H4 |
0.8741 |
0.0000 |
0.8132 |
|
0.0000 |
0.8132 |
0.8741 |
| H5 |
-0.8741 |
0.0000 |
0.8132 |
|
0.0000 |
0.8132 |
-0.8741 |
| S6 |
0.0000 |
2.7399 |
0.3795 |
|
2.7399 |
0.3795 |
0.0000 |
| S7 |
0.0000 |
-2.7399 |
0.3795 |
|
-2.7399 |
0.3795 |
0.0000 |
| H8 |
0.0000 |
3.6585 |
-0.5835 |
|
3.6585 |
-0.5835 |
0.0000 |
| H9 |
0.0000 |
-3.6585 |
-0.5835 |
|
-3.6585 |
-0.5835 |
0.0000 |
| H10 |
0.8801 |
1.2847 |
-1.3234 |
|
1.2847 |
-1.3234 |
0.8801 |
| H11 |
-0.8801 |
1.2847 |
-1.3234 |
|
1.2847 |
-1.3234 |
-0.8801 |
| H12 |
-0.8801 |
-1.2847 |
-1.3234 |
|
-1.2847 |
-1.3234 |
-0.8801 |
| H13 |
0.8801 |
-1.2847 |
-1.3234 |
|
-1.2847 |
-1.3234 |
0.8801 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
S6 |
S7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5273 |
1.5273 |
1.0857 |
1.0857 |
2.7480 |
2.7480 |
3.7351 |
3.7351 |
2.1570 |
2.1570 |
2.1570 |
2.1570 |
| C2 |
1.5273 |
| 2.5204 |
2.1500 |
2.1500 |
1.8278 |
4.1416 |
2.4008 |
4.9200 |
1.0825 |
1.0825 |
2.7654 |
2.7654 |
| C3 |
1.5273 |
2.5204 |
| 2.1500 |
2.1500 |
4.1416 |
1.8278 |
4.9200 |
2.4008 |
2.7654 |
2.7654 |
1.0825 |
1.0825 |
| H4 |
1.0857 |
2.1500 |
2.1500 |
| 1.7482 |
2.9085 |
2.9085 |
4.0124 |
4.0124 |
2.4931 |
3.0484 |
3.0484 |
2.4931 |
| H5 |
1.0857 |
2.1500 |
2.1500 |
1.7482 |
| 2.9085 |
2.9085 |
4.0124 |
4.0124 |
3.0484 |
2.4931 |
2.4931 |
3.0484 |
| S6 |
2.7480 |
1.8278 |
4.1416 |
2.9085 |
2.9085 |
| 5.4798 |
1.3309 |
6.4705 |
2.4067 |
2.4067 |
4.4578 |
4.4578 |
| S7 |
2.7480 |
4.1416 |
1.8278 |
2.9085 |
2.9085 |
5.4798 |
| 6.4705 |
1.3309 |
4.4578 |
4.4578 |
2.4067 |
2.4067 |
| H8 |
3.7351 |
2.4008 |
4.9200 |
4.0124 |
4.0124 |
1.3309 |
6.4705 |
| 7.3170 |
2.6377 |
2.6377 |
5.0751 |
5.0751 |
| H9 |
3.7351 |
4.9200 |
2.4008 |
4.0124 |
4.0124 |
6.4705 |
1.3309 |
7.3170 |
| 5.0751 |
5.0751 |
2.6377 |
2.6377 |
| H10 |
2.1570 |
1.0825 |
2.7654 |
2.4931 |
3.0484 |
2.4067 |
4.4578 |
2.6377 |
5.0751 |
| 1.7602 |
3.1144 |
2.5693 |
| H11 |
2.1570 |
1.0825 |
2.7654 |
3.0484 |
2.4931 |
2.4067 |
4.4578 |
2.6377 |
5.0751 |
1.7602 |
| 2.5693 |
3.1144 |
| H12 |
2.1570 |
2.7654 |
1.0825 |
3.0484 |
2.4931 |
4.4578 |
2.4067 |
5.0751 |
2.6377 |
3.1144 |
2.5693 |
| 1.7602 |
| H13 |
2.1570 |
2.7654 |
1.0825 |
2.4931 |
3.0484 |
4.4578 |
2.4067 |
5.0751 |
2.6377 |
2.5693 |
3.1144 |
1.7602 |
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Maximum atom distance is 7.3170Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S6 |
109.655 |
|
C1 |
C3 |
S7 |
109.655 |
|
C2 |
C1 |
C3 |
111.208 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.322 |
|
C1 |
C2 |
H11 |
110.322 |
|
C1 |
C3 |
H12 |
110.322 |
|
C1 |
C3 |
H13 |
110.322 |
|
C2 |
C1 |
H4 |
109.579 |
|
C2 |
C1 |
H5 |
109.579 |
|
C2 |
S6 |
H8 |
97.700 |
|
C3 |
C1 |
H4 |
109.579 |
|
C3 |
C1 |
H5 |
109.579 |
|
C3 |
S7 |
H9 |
97.700 |
|
H4 |
C1 |
H5 |
107.231 |
|
S6 |
C2 |
H10 |
108.862 |
|
S6 |
C2 |
H11 |
108.862 |
|
S7 |
C3 |
H12 |
108.862 |
|
S7 |
C3 |
H13 |
108.862 |
|
H10 |
C2 |
H11 |
108.781 |
|
H12 |
C3 |
H13 |
108.781 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.