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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
HF/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.7079 |
1.3239 |
0.1074 |
|
2.7079 |
-1.3228 |
-0.1203 |
| H2 |
2.7079 |
-1.3239 |
-0.1072 |
|
2.7079 |
1.3228 |
0.1201 |
| S3 |
-2.3560 |
-0.0000 |
0.0001 |
|
-2.3560 |
0.0000 |
-0.0001 |
| C4 |
-0.7017 |
0.0000 |
-0.0004 |
|
-0.7017 |
-0.0000 |
0.0004 |
| S5 |
0.2852 |
-1.5125 |
-0.0853 |
|
0.2852 |
1.5116 |
0.1001 |
| S6 |
0.2852 |
1.5125 |
0.0853 |
|
0.2852 |
-1.5116 |
-0.1000 |
| H7 |
2.0360 |
-0.6473 |
1.3867 |
|
2.0360 |
0.6608 |
-1.3803 |
| C8 |
1.9411 |
-0.6930 |
0.3146 |
|
1.9411 |
0.6961 |
-0.3078 |
| H9 |
2.0361 |
0.6472 |
-1.3866 |
|
2.0361 |
-0.6607 |
1.3802 |
| C10 |
1.9411 |
0.6930 |
-0.3145 |
|
1.9411 |
-0.6961 |
0.3077 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
S3 |
C4 |
S5 |
S6 |
H7 |
C8 |
H9 |
C10 |
| H1 |
| 2.6565 |
5.2352 |
3.6592 |
3.7352 |
2.4301 |
2.4441 |
2.1677 |
1.7723 |
1.0788 |
| H2 |
2.6565 |
| 5.2352 |
3.6592 |
2.4301 |
3.7352 |
1.7723 |
1.0789 |
2.4441 |
2.1677 |
| S3 |
5.2352 |
5.2352 |
| 1.6543 |
3.0448 |
3.0448 |
4.6509 |
4.3640 |
4.6511 |
4.3640 |
| C4 |
3.6592 |
3.6592 |
1.6543 |
| 1.8080 |
1.8080 |
3.1366 |
2.7503 |
3.1362 |
2.7501 |
| S5 |
3.7352 |
2.4301 |
3.0448 |
1.8080 |
| 3.0298 |
2.4455 |
1.8903 |
3.0698 |
2.7675 |
| S6 |
2.4301 |
3.7352 |
3.0448 |
1.8080 |
3.0298 |
| 3.0698 |
2.7675 |
2.4456 |
1.8903 |
| H7 |
2.4441 |
1.7723 |
4.6509 |
3.1366 |
2.4455 |
3.0698 |
|
1.0773 |
3.0605 |
2.1678 |
| C8 |
2.1677 |
1.0789 |
4.3640 |
2.7503 |
1.8903 |
2.7675 |
1.0773 |
| 2.1678 |
1.5221 |
| H9 |
1.7723 |
2.4441 |
4.6511 |
3.1362 |
3.0698 |
2.4456 |
3.0605 |
2.1678 |
|
1.0773 |
| C10 |
1.0788 |
2.1677 |
4.3640 |
2.7501 |
2.7675 |
1.8903 |
2.1678 |
1.5221 |
1.0773 |
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Maximum atom distance is 5.2352Å
between atoms H2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C4 |
S5 |
123.081 |
|
S3 |
C4 |
S6 |
123.083 |
|
C4 |
S5 |
C8 |
96.060 |
|
C4 |
S6 |
C10 |
96.055 |
|
S5 |
C4 |
S6 |
113.835 |
|
S5 |
C8 |
C10 |
107.898 |
|
S6 |
C10 |
C8 |
107.901 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C10 |
S6 |
106.645 |
|
H1 |
C10 |
C8 |
111.771 |
|
H1 |
C10 |
H9 |
110.567 |
|
H2 |
C8 |
S5 |
106.644 |
|
H2 |
C8 |
H7 |
110.567 |
|
H2 |
C8 |
C10 |
111.773 |
|
S5 |
C8 |
H7 |
107.825 |
|
S6 |
C10 |
H9 |
107.826 |
|
H7 |
C8 |
C10 |
111.877 |
|
C8 |
C10 |
H9 |
111.874 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.