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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
wB97X-D/aug-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 |
0.1901 |
|
0.1901 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2168 |
-0.6751 |
|
-0.6751 |
0.0000 |
1.2168 |
| C3 |
0.0000 |
-1.2168 |
-0.6751 |
|
-0.6751 |
0.0000 |
-1.2168 |
| H4 |
0.8492 |
0.0000 |
0.7757 |
|
0.7757 |
0.8492 |
0.0000 |
| H5 |
-0.8492 |
0.0000 |
0.7757 |
|
0.7757 |
-0.8492 |
0.0000 |
| S6 |
0.0000 |
2.6425 |
0.3477 |
|
0.3477 |
0.0000 |
2.6425 |
| S7 |
0.0000 |
-2.6425 |
0.3477 |
|
0.3477 |
0.0000 |
-2.6425 |
| H8 |
0.0000 |
3.5062 |
-0.3067 |
|
-0.3067 |
0.0000 |
3.5062 |
| H9 |
0.0000 |
-3.5062 |
-0.3067 |
|
-0.3067 |
0.0000 |
-3.5062 |
| H10 |
0.8471 |
1.2105 |
-1.2760 |
|
-1.2760 |
0.8471 |
1.2105 |
| H11 |
-0.8471 |
1.2105 |
-1.2760 |
|
-1.2760 |
-0.8471 |
1.2105 |
| H12 |
-0.8471 |
-1.2105 |
-1.2760 |
|
-1.2760 |
-0.8471 |
-1.2105 |
| H13 |
0.8471 |
-1.2105 |
-1.2760 |
|
-1.2760 |
0.8471 |
-1.2105 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
S6 |
S7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4930 |
1.4930 |
1.0316 |
1.0316 |
2.6472 |
2.6472 |
3.5412 |
3.5412 |
2.0814 |
2.0814 |
2.0814 |
2.0814 |
| C2 |
1.4930 |
| 2.4336 |
2.0753 |
2.0753 |
1.7547 |
3.9925 |
2.3189 |
4.7373 |
1.0386 |
1.0386 |
2.6401 |
2.6401 |
| C3 |
1.4930 |
2.4336 |
| 2.0753 |
2.0753 |
3.9925 |
1.7547 |
4.7373 |
2.3189 |
2.6401 |
2.6401 |
1.0386 |
1.0386 |
| H4 |
1.0316 |
2.0753 |
2.0753 |
| 1.6985 |
2.8084 |
2.8084 |
3.7665 |
3.7665 |
2.3822 |
2.9245 |
2.9245 |
2.3822 |
| H5 |
1.0316 |
2.0753 |
2.0753 |
1.6985 |
| 2.8084 |
2.8084 |
3.7665 |
3.7665 |
2.9245 |
2.3822 |
2.3822 |
2.9245 |
| S6 |
2.6472 |
1.7547 |
3.9925 |
2.8084 |
2.8084 |
| 5.2850 |
1.0836 |
6.1834 |
2.3248 |
2.3248 |
4.2661 |
4.2661 |
| S7 |
2.6472 |
3.9925 |
1.7547 |
2.8084 |
2.8084 |
5.2850 |
| 6.1834 |
1.0836 |
4.2661 |
4.2661 |
2.3248 |
2.3248 |
| H8 |
3.5412 |
2.3189 |
4.7373 |
3.7665 |
3.7665 |
1.0836 |
6.1834 |
| 7.0124 |
2.6320 |
2.6320 |
4.8892 |
4.8892 |
| H9 |
3.5412 |
4.7373 |
2.3189 |
3.7665 |
3.7665 |
6.1834 |
1.0836 |
7.0124 |
| 4.8892 |
4.8892 |
2.6320 |
2.6320 |
| H10 |
2.0814 |
1.0386 |
2.6401 |
2.3822 |
2.9245 |
2.3248 |
4.2661 |
2.6320 |
4.8892 |
| 1.6943 |
2.9549 |
2.4210 |
| H11 |
2.0814 |
1.0386 |
2.6401 |
2.9245 |
2.3822 |
2.3248 |
4.2661 |
2.6320 |
4.8892 |
1.6943 |
| 2.4210 |
2.9549 |
| H12 |
2.0814 |
2.6401 |
1.0386 |
2.9245 |
2.3822 |
4.2661 |
2.3248 |
4.8892 |
2.6320 |
2.9549 |
2.4210 |
| 1.6943 |
| H13 |
2.0814 |
2.6401 |
1.0386 |
2.3822 |
2.9245 |
4.2661 |
2.3248 |
4.8892 |
2.6320 |
2.4210 |
2.9549 |
1.6943 |
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Maximum atom distance is 7.0124Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S6 |
108.928 |
|
C1 |
C3 |
S7 |
108.928 |
|
C2 |
C1 |
C3 |
109.171 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.287 |
|
C1 |
C2 |
H11 |
109.287 |
|
C1 |
C3 |
H12 |
109.287 |
|
C1 |
C3 |
H13 |
109.287 |
|
C2 |
C1 |
H4 |
109.208 |
|
C2 |
C1 |
H5 |
109.208 |
|
C2 |
S6 |
H8 |
107.191 |
|
C3 |
C1 |
H4 |
109.208 |
|
C3 |
C1 |
H5 |
109.208 |
|
C3 |
S7 |
H9 |
107.191 |
|
H4 |
C1 |
H5 |
110.815 |
|
S6 |
C2 |
H10 |
110.010 |
|
S6 |
C2 |
H11 |
110.010 |
|
S7 |
C3 |
H12 |
110.010 |
|
S7 |
C3 |
H13 |
110.010 |
|
H10 |
C2 |
H11 |
109.301 |
|
H12 |
C3 |
H13 |
109.301 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.