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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.6829 |
-1.3245 |
0.1307 |
|
-2.6829 |
1.3258 |
-0.1174 |
| H2 |
-2.6829 |
1.3245 |
-0.1306 |
|
-2.6829 |
-1.3257 |
0.1173 |
| S3 |
2.3190 |
0.0000 |
0.0000 |
|
2.3190 |
-0.0000 |
-0.0000 |
| C4 |
0.6832 |
0.0000 |
0.0001 |
|
0.6832 |
-0.0000 |
-0.0001 |
| S5 |
-0.2836 |
1.4673 |
-0.0859 |
|
-0.2836 |
-1.4681 |
0.0712 |
| S6 |
-0.2836 |
-1.4673 |
0.0858 |
|
-0.2836 |
1.4681 |
-0.0711 |
| H7 |
-2.0130 |
0.6684 |
1.3872 |
|
-2.0130 |
-0.6544 |
-1.3938 |
| C8 |
-1.8947 |
0.7004 |
0.3003 |
|
-1.8947 |
-0.6974 |
-0.3073 |
| H9 |
-2.0131 |
-0.6683 |
-1.3871 |
|
-2.0131 |
0.6544 |
1.3937 |
| C10 |
-1.8947 |
-0.7004 |
-0.3002 |
|
-1.8947 |
0.6974 |
0.3072 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
S3 |
C4 |
S5 |
S6 |
H7 |
C8 |
H9 |
C10 |
| H1 |
| 2.6619 |
5.1759 |
3.6197 |
3.6875 |
2.4040 |
2.4493 |
2.1796 |
1.7840 |
1.0937 |
| H2 |
2.6619 |
| 5.1759 |
3.6197 |
2.4040 |
3.6875 |
1.7840 |
1.0937 |
2.4493 |
2.1795 |
| S3 |
5.1759 |
5.1759 |
| 1.6357 |
2.9889 |
2.9889 |
4.5975 |
4.2821 |
4.5976 |
4.2821 |
| C4 |
3.6197 |
3.6197 |
1.6357 |
| 1.7593 |
1.7593 |
3.1049 |
2.6883 |
3.1050 |
2.6883 |
| S5 |
3.6875 |
2.4040 |
2.9889 |
1.7593 |
| 2.9396 |
2.4082 |
1.8257 |
3.0406 |
2.7094 |
| S6 |
2.4040 |
3.6875 |
2.9889 |
1.7593 |
2.9396 |
| 3.0407 |
2.7094 |
2.4081 |
1.8257 |
| H7 |
2.4493 |
1.7840 |
4.5975 |
3.1049 |
2.4082 |
3.0407 |
|
1.0938 |
3.0795 |
2.1760 |
| C8 |
2.1796 |
1.0937 |
4.2821 |
2.6883 |
1.8257 |
2.7094 |
1.0938 |
| 2.1760 |
1.5242 |
| H9 |
1.7840 |
2.4493 |
4.5976 |
3.1050 |
3.0406 |
2.4081 |
3.0795 |
2.1760 |
|
1.0938 |
| C10 |
1.0937 |
2.1795 |
4.2821 |
2.6883 |
2.7094 |
1.8257 |
2.1760 |
1.5242 |
1.0938 |
|
Maximum atom distance is 5.1759Å
between atoms H2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C4 |
S5 |
123.438 |
|
S3 |
C4 |
S6 |
123.428 |
|
C4 |
S5 |
C8 |
97.169 |
|
C4 |
S6 |
C10 |
97.375 |
|
S5 |
C4 |
S6 |
113.025 |
|
S5 |
C8 |
C10 |
107.479 |
|
S6 |
C10 |
C8 |
107.598 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C10 |
S6 |
108.482 |
|
H1 |
C10 |
C8 |
111.637 |
|
H1 |
C10 |
H9 |
109.213 |
|
H2 |
C8 |
S5 |
108.507 |
|
H2 |
C8 |
H7 |
109.242 |
|
H2 |
C8 |
C10 |
111.628 |
|
S5 |
C8 |
H7 |
108.642 |
|
S6 |
C10 |
H9 |
108.626 |
|
H7 |
C8 |
C10 |
111.247 |
|
C8 |
C10 |
H9 |
111.191 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.