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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 C3H4S3 (1,3-Dithiolane-2-thione)
1A C1
1910171554
InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=XCWPBWWTGHQKDR-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.6788 |
1.3243 |
-0.1319 |
|
-2.6788 |
-1.3256 |
0.1186 |
| H2 |
-2.6786 |
-1.3251 |
0.1274 |
|
-2.6786 |
1.3263 |
-0.1141 |
| S3 |
2.3171 |
0.0002 |
-0.0016 |
|
2.3171 |
-0.0002 |
0.0016 |
| C4 |
0.6829 |
0.0004 |
0.0056 |
|
0.6829 |
-0.0003 |
-0.0056 |
| S5 |
-0.2831 |
-1.4676 |
0.0869 |
|
-0.2831 |
1.4683 |
-0.0721 |
| S6 |
-0.2836 |
1.4674 |
-0.0859 |
|
-0.2836 |
-1.4682 |
0.0712 |
| H7 |
-2.0086 |
-0.6686 |
-1.3908 |
|
-2.0086 |
0.6546 |
1.3974 |
| C8 |
-1.8934 |
-0.6991 |
-0.3045 |
|
-1.8934 |
0.6960 |
0.3115 |
| H9 |
-2.0121 |
0.6683 |
1.3880 |
|
-2.0121 |
-0.6543 |
-1.3946 |
| C10 |
-1.8944 |
0.6987 |
0.3020 |
|
-1.8944 |
-0.6956 |
-0.3089 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
S3 |
C4 |
S5 |
S6 |
H7 |
C8 |
H9 |
C10 |
| H1 |
| 2.6621 |
5.1701 |
3.6157 |
3.6854 |
2.4000 |
2.4507 |
2.1774 |
1.7846 |
1.0931 |
| H2 |
2.6621 |
| 5.1701 |
3.6154 |
2.4000 |
3.6851 |
1.7846 |
1.0931 |
2.4509 |
2.1774 |
| S3 |
5.1701 |
5.1701 |
| 1.6342 |
2.9872 |
2.9872 |
4.5923 |
4.2789 |
4.5956 |
4.2799 |
| C4 |
3.6157 |
3.6154 |
1.6342 |
| 1.7592 |
1.7591 |
3.1050 |
2.6875 |
3.1016 |
2.6867 |
| S5 |
3.6854 |
2.4000 |
2.9872 |
1.7592 |
| 2.9400 |
2.4081 |
1.8267 |
3.0404 |
2.7084 |
| S6 |
2.4000 |
3.6851 |
2.9872 |
1.7591 |
2.9400 |
| 3.0398 |
2.7079 |
2.4081 |
1.8266 |
| H7 |
2.4507 |
1.7846 |
4.5923 |
3.1050 |
2.4081 |
3.0398 |
|
1.0928 |
3.0836 |
2.1789 |
| C8 |
2.1774 |
1.0931 |
4.2789 |
2.6875 |
1.8267 |
2.7079 |
1.0928 |
| 2.1790 |
1.5237 |
| H9 |
1.7846 |
2.4509 |
4.5956 |
3.1016 |
3.0404 |
2.4081 |
3.0836 |
2.1790 |
|
1.0928 |
| C10 |
1.0931 |
2.1774 |
4.2799 |
2.6867 |
2.7084 |
1.8266 |
2.1789 |
1.5237 |
1.0928 |
|
Maximum atom distance is 5.1701Å
between atoms H2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C4 |
S5 |
123.315 |
|
S3 |
C4 |
S6 |
123.316 |
|
C4 |
S5 |
C8 |
97.073 |
|
C4 |
S6 |
C10 |
97.038 |
|
S5 |
C4 |
S6 |
113.366 |
|
S5 |
C8 |
C10 |
107.534 |
|
S6 |
C10 |
C8 |
107.514 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C10 |
S6 |
107.920 |
|
H1 |
C10 |
C8 |
111.567 |
|
H1 |
C10 |
H9 |
109.457 |
|
H2 |
C8 |
S5 |
107.916 |
|
H2 |
C8 |
H7 |
109.452 |
|
H2 |
C8 |
C10 |
111.568 |
|
S5 |
C8 |
H7 |
108.521 |
|
S6 |
C10 |
H9 |
108.524 |
|
H7 |
C8 |
C10 |
111.713 |
|
C8 |
C10 |
H9 |
111.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.