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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
PBEPBE/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1555 |
|
0.1555 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2609 |
-0.7076 |
|
-0.7076 |
0.0000 |
1.2609 |
| C3 |
0.0000 |
-1.2609 |
-0.7076 |
|
-0.7076 |
0.0000 |
-1.2609 |
| H4 |
0.8845 |
0.0000 |
0.8115 |
|
0.8115 |
0.8845 |
0.0000 |
| H5 |
-0.8845 |
0.0000 |
0.8115 |
|
0.8115 |
-0.8845 |
0.0000 |
| S6 |
0.0000 |
2.7382 |
0.3912 |
|
0.3912 |
0.0000 |
2.7382 |
| S7 |
0.0000 |
-2.7382 |
0.3912 |
|
0.3912 |
0.0000 |
-2.7382 |
| H8 |
0.0000 |
3.6657 |
-0.5974 |
|
-0.5974 |
0.0000 |
3.6657 |
| H9 |
0.0000 |
-3.6657 |
-0.5974 |
|
-0.5974 |
0.0000 |
-3.6657 |
| H10 |
0.8930 |
1.2893 |
-1.3468 |
|
-1.3468 |
0.8930 |
1.2893 |
| H11 |
-0.8930 |
1.2893 |
-1.3468 |
|
-1.3468 |
-0.8930 |
1.2893 |
| H12 |
-0.8930 |
-1.2893 |
-1.3468 |
|
-1.3468 |
-0.8930 |
-1.2893 |
| H13 |
0.8930 |
-1.2893 |
-1.3468 |
|
-1.3468 |
0.8930 |
-1.2893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
S6 |
S7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5280 |
1.5280 |
1.1012 |
1.1012 |
2.7483 |
2.7483 |
3.7422 |
3.7422 |
2.1717 |
2.1717 |
2.1717 |
2.1717 |
| C2 |
1.5280 |
| 2.5219 |
2.1633 |
2.1633 |
1.8411 |
4.1474 |
2.4072 |
4.9278 |
1.0985 |
1.0985 |
2.7766 |
2.7766 |
| C3 |
1.5280 |
2.5219 |
| 2.1633 |
2.1633 |
4.1474 |
1.8411 |
4.9278 |
2.4072 |
2.7766 |
2.7766 |
1.0985 |
1.0985 |
| H4 |
1.1012 |
2.1633 |
2.1633 |
| 1.7690 |
2.9081 |
2.9081 |
4.0255 |
4.0255 |
2.5140 |
3.0789 |
3.0789 |
2.5140 |
| H5 |
1.1012 |
2.1633 |
2.1633 |
1.7690 |
| 2.9081 |
2.9081 |
4.0255 |
4.0255 |
3.0789 |
2.5140 |
2.5140 |
3.0789 |
| S6 |
2.7483 |
1.8411 |
4.1474 |
2.9081 |
2.9081 |
| 5.4764 |
1.3555 |
6.4797 |
2.4325 |
2.4325 |
4.4764 |
4.4764 |
| S7 |
2.7483 |
4.1474 |
1.8411 |
2.9081 |
2.9081 |
5.4764 |
| 6.4797 |
1.3555 |
4.4764 |
4.4764 |
2.4325 |
2.4325 |
| H8 |
3.7422 |
2.4072 |
4.9278 |
4.0255 |
4.0255 |
1.3555 |
6.4797 |
| 7.3313 |
2.6469 |
2.6469 |
5.0902 |
5.0902 |
| H9 |
3.7422 |
4.9278 |
2.4072 |
4.0255 |
4.0255 |
6.4797 |
1.3555 |
7.3313 |
| 5.0902 |
5.0902 |
2.6469 |
2.6469 |
| H10 |
2.1717 |
1.0985 |
2.7766 |
2.5140 |
3.0789 |
2.4325 |
4.4764 |
2.6469 |
5.0902 |
| 1.7859 |
3.1366 |
2.5786 |
| H11 |
2.1717 |
1.0985 |
2.7766 |
3.0789 |
2.5140 |
2.4325 |
4.4764 |
2.6469 |
5.0902 |
1.7859 |
| 2.5786 |
3.1366 |
| H12 |
2.1717 |
2.7766 |
1.0985 |
3.0789 |
2.5140 |
4.4764 |
2.4325 |
5.0902 |
2.6469 |
3.1366 |
2.5786 |
| 1.7859 |
| H13 |
2.1717 |
2.7766 |
1.0985 |
2.5140 |
3.0789 |
4.4764 |
2.4325 |
5.0902 |
2.6469 |
2.5786 |
3.1366 |
1.7859 |
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Maximum atom distance is 7.3313Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S6 |
108.967 |
|
C1 |
C3 |
S7 |
108.967 |
|
C2 |
C1 |
C3 |
111.218 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.483 |
|
C1 |
C2 |
H11 |
110.483 |
|
C1 |
C3 |
H12 |
110.483 |
|
C1 |
C3 |
H13 |
110.483 |
|
C2 |
C1 |
H4 |
109.662 |
|
C2 |
C1 |
H5 |
109.662 |
|
C2 |
S6 |
H8 |
96.531 |
|
C3 |
C1 |
H4 |
109.662 |
|
C3 |
C1 |
H5 |
109.662 |
|
C3 |
S7 |
H9 |
96.531 |
|
H4 |
C1 |
H5 |
106.875 |
|
S6 |
C2 |
H10 |
109.059 |
|
S6 |
C2 |
H11 |
109.059 |
|
S7 |
C3 |
H12 |
109.059 |
|
S7 |
C3 |
H13 |
109.059 |
|
H10 |
C2 |
H11 |
108.760 |
|
H12 |
C3 |
H13 |
108.760 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.