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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
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.7080 |
-1.3339 |
0.1170 |
|
-2.7080 |
1.3326 |
-0.1306 |
| H2 |
-2.7080 |
1.3339 |
-0.1169 |
|
-2.7080 |
-1.3326 |
0.1304 |
| S3 |
2.3393 |
-0.0000 |
0.0001 |
|
2.3393 |
0.0000 |
-0.0001 |
| C4 |
0.6885 |
-0.0000 |
-0.0002 |
|
0.6885 |
0.0000 |
0.0002 |
| S5 |
-0.2890 |
1.4834 |
-0.0867 |
|
-0.2890 |
-1.4824 |
0.1018 |
| S6 |
-0.2890 |
-1.4834 |
0.0867 |
|
-0.2890 |
1.4824 |
-0.1018 |
| H7 |
-2.0158 |
0.6577 |
1.4102 |
|
-2.0158 |
-0.6720 |
-1.4034 |
| C8 |
-1.9053 |
0.6976 |
0.3075 |
|
-1.9053 |
-0.7007 |
-0.3004 |
| H9 |
-2.0159 |
-0.6577 |
-1.4101 |
|
-2.0159 |
0.6720 |
1.4034 |
| C10 |
-1.9054 |
-0.6976 |
-0.3074 |
|
-1.9054 |
0.7006 |
0.3003 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
S3 |
C4 |
S5 |
S6 |
H7 |
C8 |
H9 |
C10 |
| H1 |
| 2.6780 |
5.2219 |
3.6509 |
3.7188 |
2.4238 |
2.4734 |
2.1926 |
1.8078 |
1.1087 |
| H2 |
2.6780 |
| 5.2219 |
3.6509 |
2.4238 |
3.7188 |
1.8078 |
1.1087 |
2.4734 |
2.1926 |
| S3 |
5.2219 |
5.2219 |
| 1.6509 |
3.0193 |
3.0193 |
4.6247 |
4.3126 |
4.6249 |
4.3126 |
| C4 |
3.6509 |
3.6509 |
1.6509 |
| 1.7786 |
1.7786 |
3.1201 |
2.7035 |
3.1199 |
2.7035 |
| S5 |
3.7188 |
2.4238 |
3.0193 |
1.7786 |
| 2.9718 |
2.4299 |
1.8399 |
3.0525 |
2.7236 |
| S6 |
2.4238 |
3.7188 |
3.0193 |
1.7786 |
2.9718 |
| 3.0525 |
2.7235 |
2.4299 |
1.8399 |
| H7 |
2.4734 |
1.8078 |
4.6247 |
3.1201 |
2.4299 |
3.0525 |
|
1.1089 |
3.1120 |
2.1907 |
| C8 |
2.1926 |
1.1087 |
4.3126 |
2.7035 |
1.8399 |
2.7235 |
1.1089 |
| 2.1907 |
1.5246 |
| H9 |
1.8078 |
2.4734 |
4.6249 |
3.1199 |
3.0525 |
2.4299 |
3.1120 |
2.1907 |
|
1.1089 |
| C10 |
1.1087 |
2.1926 |
4.3126 |
2.7035 |
2.7236 |
1.8399 |
2.1907 |
1.5246 |
1.1089 |
|
Maximum atom distance is 5.2219Å
between atoms H2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C4 |
S5 |
123.339 |
|
S3 |
C4 |
S6 |
123.339 |
|
C4 |
S5 |
C8 |
96.671 |
|
C4 |
S6 |
C10 |
96.670 |
|
S5 |
C4 |
S6 |
113.322 |
|
S5 |
C8 |
C10 |
107.723 |
|
S6 |
C10 |
C8 |
107.722 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C10 |
S6 |
107.988 |
|
H1 |
C10 |
C8 |
111.765 |
|
H1 |
C10 |
H9 |
109.216 |
|
H2 |
C8 |
S5 |
107.988 |
|
H2 |
C8 |
H7 |
109.216 |
|
H2 |
C8 |
C10 |
111.765 |
|
S5 |
C8 |
H7 |
108.416 |
|
S6 |
C10 |
H9 |
108.416 |
|
H7 |
C8 |
C10 |
111.601 |
|
C8 |
C10 |
H9 |
111.601 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.