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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1643 |
|
0.1643 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2591 |
-0.7002 |
|
-0.7002 |
0.0000 |
1.2591 |
| C3 |
0.0000 |
-1.2591 |
-0.7002 |
|
-0.7002 |
0.0000 |
-1.2591 |
| H4 |
0.8823 |
0.0000 |
0.8159 |
|
0.8159 |
0.8823 |
0.0000 |
| H5 |
-0.8823 |
0.0000 |
0.8159 |
|
0.8159 |
-0.8823 |
0.0000 |
| S6 |
0.0000 |
2.7371 |
0.3858 |
|
0.3858 |
0.0000 |
2.7371 |
| S7 |
0.0000 |
-2.7371 |
0.3858 |
|
0.3858 |
0.0000 |
-2.7371 |
| H8 |
0.0000 |
3.6561 |
-0.6000 |
|
-0.6000 |
0.0000 |
3.6561 |
| H9 |
0.0000 |
-3.6561 |
-0.6000 |
|
-0.6000 |
0.0000 |
-3.6561 |
| H10 |
0.8887 |
1.2796 |
-1.3399 |
|
-1.3399 |
0.8887 |
1.2796 |
| H11 |
-0.8887 |
1.2796 |
-1.3399 |
|
-1.3399 |
-0.8887 |
1.2796 |
| H12 |
-0.8887 |
-1.2796 |
-1.3399 |
|
-1.3399 |
-0.8887 |
-1.2796 |
| H13 |
0.8887 |
-1.2796 |
-1.3399 |
|
-1.3399 |
0.8887 |
-1.2796 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
S6 |
S7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5274 |
1.5274 |
1.0969 |
1.0969 |
2.7460 |
2.7460 |
3.7351 |
3.7351 |
2.1656 |
2.1656 |
2.1656 |
2.1656 |
| C2 |
1.5274 |
| 2.5183 |
2.1593 |
2.1593 |
1.8341 |
4.1412 |
2.3991 |
4.9163 |
1.0952 |
1.0952 |
2.7648 |
2.7648 |
| C3 |
1.5274 |
2.5183 |
| 2.1593 |
2.1593 |
4.1412 |
1.8341 |
4.9163 |
2.3991 |
2.7648 |
2.7648 |
1.0952 |
1.0952 |
| H4 |
1.0969 |
2.1593 |
2.1593 |
| 1.7647 |
2.9078 |
2.9078 |
4.0188 |
4.0188 |
2.5071 |
3.0695 |
3.0695 |
2.5071 |
| H5 |
1.0969 |
2.1593 |
2.1593 |
1.7647 |
| 2.9078 |
2.9078 |
4.0188 |
4.0188 |
3.0695 |
2.5071 |
2.5071 |
3.0695 |
| S6 |
2.7460 |
1.8341 |
4.1412 |
2.9078 |
2.9078 |
| 5.4742 |
1.3477 |
6.4687 |
2.4274 |
2.4274 |
4.4612 |
4.4612 |
| S7 |
2.7460 |
4.1412 |
1.8341 |
2.9078 |
2.9078 |
5.4742 |
| 6.4687 |
1.3477 |
4.4612 |
4.4612 |
2.4274 |
2.4274 |
| H8 |
3.7351 |
2.3991 |
4.9163 |
4.0188 |
4.0188 |
1.3477 |
6.4687 |
| 7.3122 |
2.6429 |
2.6429 |
5.0694 |
5.0694 |
| H9 |
3.7351 |
4.9163 |
2.3991 |
4.0188 |
4.0188 |
6.4687 |
1.3477 |
7.3122 |
| 5.0694 |
5.0694 |
2.6429 |
2.6429 |
| H10 |
2.1656 |
1.0952 |
2.7648 |
2.5071 |
3.0695 |
2.4274 |
4.4612 |
2.6429 |
5.0694 |
| 1.7774 |
3.1159 |
2.5593 |
| H11 |
2.1656 |
1.0952 |
2.7648 |
3.0695 |
2.5071 |
2.4274 |
4.4612 |
2.6429 |
5.0694 |
1.7774 |
| 2.5593 |
3.1159 |
| H12 |
2.1656 |
2.7648 |
1.0952 |
3.0695 |
2.5071 |
4.4612 |
2.4274 |
5.0694 |
2.6429 |
3.1159 |
2.5593 |
| 1.7774 |
| H13 |
2.1656 |
2.7648 |
1.0952 |
2.5071 |
3.0695 |
4.4612 |
2.4274 |
5.0694 |
2.6429 |
2.5593 |
3.1159 |
1.7774 |
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Maximum atom distance is 7.3122Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S6 |
109.217 |
|
C1 |
C3 |
S7 |
109.217 |
|
C2 |
C1 |
C3 |
111.053 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.246 |
|
C1 |
C2 |
H11 |
110.246 |
|
C1 |
C3 |
H12 |
110.246 |
|
C1 |
C3 |
H13 |
110.246 |
|
C2 |
C1 |
H4 |
109.650 |
|
C2 |
C1 |
H5 |
109.650 |
|
C2 |
S6 |
H8 |
96.683 |
|
C3 |
C1 |
H4 |
109.650 |
|
C3 |
C1 |
H5 |
109.650 |
|
C3 |
S7 |
H9 |
96.683 |
|
H4 |
C1 |
H5 |
107.103 |
|
S6 |
C2 |
H10 |
109.316 |
|
S6 |
C2 |
H11 |
109.316 |
|
S7 |
C3 |
H12 |
109.316 |
|
S7 |
C3 |
H13 |
109.316 |
|
H10 |
C2 |
H11 |
108.479 |
|
H12 |
C3 |
H13 |
108.479 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.