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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/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1901 |
|
0.1901 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2175 |
-0.6758 |
|
-0.6758 |
0.0000 |
1.2175 |
| C3 |
0.0000 |
-1.2175 |
-0.6758 |
|
-0.6758 |
0.0000 |
-1.2175 |
| H4 |
0.8505 |
0.0000 |
0.7766 |
|
0.7766 |
0.8505 |
0.0000 |
| H5 |
-0.8505 |
0.0000 |
0.7766 |
|
0.7766 |
-0.8505 |
0.0000 |
| S6 |
0.0000 |
2.6431 |
0.3480 |
|
0.3480 |
0.0000 |
2.6431 |
| S7 |
0.0000 |
-2.6431 |
0.3480 |
|
0.3480 |
0.0000 |
-2.6431 |
| H8 |
0.0000 |
3.5070 |
-0.3045 |
|
-0.3045 |
0.0000 |
3.5070 |
| H9 |
0.0000 |
-3.5070 |
-0.3045 |
|
-0.3045 |
0.0000 |
-3.5070 |
| H10 |
0.8486 |
1.2111 |
-1.2777 |
|
-1.2777 |
0.8486 |
1.2111 |
| H11 |
-0.8486 |
1.2111 |
-1.2777 |
|
-1.2777 |
-0.8486 |
1.2111 |
| H12 |
-0.8486 |
-1.2111 |
-1.2777 |
|
-1.2777 |
-0.8486 |
-1.2111 |
| H13 |
0.8486 |
-1.2111 |
-1.2777 |
|
-1.2777 |
0.8486 |
-1.2111 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
S6 |
S7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4940 |
1.4940 |
1.0332 |
1.0332 |
2.6478 |
2.6478 |
3.5417 |
3.5417 |
2.0836 |
2.0836 |
2.0836 |
2.0836 |
| C2 |
1.4940 |
| 2.4351 |
2.0773 |
2.0773 |
1.7551 |
3.9941 |
2.3193 |
4.7391 |
1.0404 |
1.0404 |
2.6421 |
2.6421 |
| C3 |
1.4940 |
2.4351 |
| 2.0773 |
2.0773 |
3.9941 |
1.7551 |
4.7391 |
2.3193 |
2.6421 |
2.6421 |
1.0404 |
1.0404 |
| H4 |
1.0332 |
2.0773 |
2.0773 |
| 1.7011 |
2.8095 |
2.8095 |
3.7671 |
3.7671 |
2.3847 |
2.9282 |
2.9282 |
2.3847 |
| H5 |
1.0332 |
2.0773 |
2.0773 |
1.7011 |
| 2.8095 |
2.8095 |
3.7671 |
3.7671 |
2.9282 |
2.3847 |
2.3847 |
2.9282 |
| S6 |
2.6478 |
1.7551 |
3.9941 |
2.8095 |
2.8095 |
| 5.2863 |
1.0825 |
6.1846 |
2.3267 |
2.3267 |
4.2682 |
4.2682 |
| S7 |
2.6478 |
3.9941 |
1.7551 |
2.8095 |
2.8095 |
5.2863 |
| 6.1846 |
1.0825 |
4.2682 |
4.2682 |
2.3267 |
2.3267 |
| H8 |
3.5417 |
2.3193 |
4.7391 |
3.7671 |
3.7671 |
1.0825 |
6.1846 |
| 7.0139 |
2.6341 |
2.6341 |
4.8915 |
4.8915 |
| H9 |
3.5417 |
4.7391 |
2.3193 |
3.7671 |
3.7671 |
6.1846 |
1.0825 |
7.0139 |
| 4.8915 |
4.8915 |
2.6341 |
2.6341 |
| H10 |
2.0836 |
1.0404 |
2.6421 |
2.3847 |
2.9282 |
2.3267 |
4.2682 |
2.6341 |
4.8915 |
| 1.6973 |
2.9576 |
2.4221 |
| H11 |
2.0836 |
1.0404 |
2.6421 |
2.9282 |
2.3847 |
2.3267 |
4.2682 |
2.6341 |
4.8915 |
1.6973 |
| 2.4221 |
2.9576 |
| H12 |
2.0836 |
2.6421 |
1.0404 |
2.9282 |
2.3847 |
4.2682 |
2.3267 |
4.8915 |
2.6341 |
2.9576 |
2.4221 |
| 1.6973 |
| H13 |
2.0836 |
2.6421 |
1.0404 |
2.3847 |
2.9282 |
4.2682 |
2.3267 |
4.8915 |
2.6341 |
2.4221 |
2.9576 |
1.6973 |
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Maximum atom distance is 7.0139Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S6 |
108.898 |
|
C1 |
C3 |
S7 |
108.898 |
|
C2 |
C1 |
C3 |
109.161 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.281 |
|
C1 |
C2 |
H11 |
109.281 |
|
C1 |
C3 |
H12 |
109.281 |
|
C1 |
C3 |
H13 |
109.281 |
|
C2 |
C1 |
H4 |
109.209 |
|
C2 |
C1 |
H5 |
109.209 |
|
C2 |
S6 |
H8 |
107.255 |
|
C3 |
C1 |
H4 |
109.209 |
|
C3 |
C1 |
H5 |
109.209 |
|
C3 |
S7 |
H9 |
107.255 |
|
H4 |
C1 |
H5 |
110.821 |
|
S6 |
C2 |
H10 |
110.029 |
|
S6 |
C2 |
H11 |
110.029 |
|
S7 |
C3 |
H12 |
110.029 |
|
S7 |
C3 |
H13 |
110.029 |
|
H10 |
C2 |
H11 |
109.304 |
|
H12 |
C3 |
H13 |
109.304 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.