|
II.A.3. (XII.A.1.) |
Listing of experimental geometry data for C3H7SH (1-Propanethiol)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
| A | B | C |
|---|---|---|
Calculated rotational constants for C3H7SH (1-Propanethiol).
Point Group Cs
Internal coordinates
(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.536 | 4 | 7 | 1987Kuchitsu(II/15) | !assumed, other end from S | ||
| rCH | 1.094 | 1 | 4 | 1987Kuchitsu(II/15) | !assumed, end C | ||
| rCC | 1.529 | 7 | 10 | 1987Kuchitsu(II/15) | by S | ||
| rCH | 1.092 | 5 | 7 | 1987Kuchitsu(II/15) | middle C | ||
| rCS | 1.820 | 10 | 12 | 1987Kuchitsu(II/15) | |||
| rCH | 1.090 | 8 | 10 | 1987Kuchitsu(II/15) | C by S | ||
| rSH | 1.336 | 11 | 12 | 1987Kuchitsu(II/15) | !assumed | ||
| aHCH | 108 | 1 | 4 | 2 | 1987Kuchitsu(II/15) | !assumed, end C | |
| aHCC | 111 | 1 | 4 | 7 | 1987Kuchitsu(II/15) | !assumed, from middle C to end C | |
| aCCC | 111.7 | 4 | 7 | 10 | 1987Kuchitsu(II/15) | !assumed | |
| aHCC | 107.9 | 4 | 7 | 5 | 1987Kuchitsu(II/15) | from end C to middle C | |
| aHCC | 110.6 | 5 | 7 | 10 | 1987Kuchitsu(II/15) | from C with S to middle C | |
| aHCH | 108.1 | 5 | 7 | 6 | 1987Kuchitsu(II/15) | middle C | |
| aCCS | 108.6 | 7 | 10 | 12 | 1987Kuchitsu(II/15) | ||
| aHCS | 109.4 | 8 | 10 | 12 | 1987Kuchitsu(II/15) | H in CCCS plane | |
| aHCS | 109.4 | 9 | 10 | 12 | 1987Kuchitsu(II/15) | H out of CCCS plane | |
| aHCC | 110.2 | 7 | 10 | 9 | 1987Kuchitsu(II/15) | H out of CCCS plane from C with S to middle C | |
| aHCC | 110.2 | 7 | 10 | 8 | 1987Kuchitsu(II/15) | H in CCCS plane from C with S to middle C | |
| aHCH | 108.9 | 8 | 10 | 9 | 1987Kuchitsu(II/15) | C with S | |
| aHSC | 96.2 | 10 | 12 | 11 | 1987Kuchitsu(II/15) | ||
| dCCSH | 180 | 7 | 10 | 12 | 11 | 1987Kuchitsu(II/15) | |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type | Count |
|---|---|
| H-C | 7 |
| H-S | 1 |
| C-C | 2 |
| C-S | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.4116 | -1.3820 | -0.0000 |
| H2 | 1.9413 | -1.2690 | 0.8833 |
| H3 | 1.9433 | -1.2689 | -0.8823 |
| C4 | 1.4012 | -0.9158 | -0.0000 |
| H5 | 1.8090 | 0.9911 | 0.8834 |
| H6 | 1.8084 | 0.9893 | -0.8846 |
| C7 | 1.2881 | 0.6161 | -0.0000 |
| H8 | -0.3765 | 1.6735 | 0.8875 |
| H9 | -0.3784 | 1.6748 | -0.8862 |
| C10 | -0.1703 | 1.0752 | -0.0000 |
| H11 | -2.4005 | 0.2698 | -0.0000 |
| S12 | -1.2420 | -0.3957 | -0.0000 |
Atom - Atom Distances (Å)
| H1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | S12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.7701 | 1.7713 | 1.0940 | 2.8922 | 2.8908 | 2.1819 | 3.2779 | 3.2793 | 2.5252 | 3.2613 | 1.9254 | |
| H2 | 1.7701 | 1.7656 | 1.0940 | 2.2640 | 2.8711 | 2.1819 | 3.7458 | 4.1447 | 3.2764 | 4.6904 | 3.4171 | |
| H3 | 1.7713 | 1.7656 | 1.0940 | 2.8711 | 2.2622 | 2.1819 | 4.1438 | 3.7491 | 3.2773 | 4.6919 | 3.4186 | |
| C4 | 1.0940 | 1.0940 | 1.0940 | 2.1408 | 2.1395 | 1.5360 | 3.2638 | 3.2655 | 2.5365 | 3.9823 | 2.6939 | |
| H5 | 2.8922 | 2.2640 | 2.8711 | 2.1408 | 1.7680 | 1.0920 | 2.2896 | 2.8955 | 2.1692 | 4.3613 | 3.4659 | |
| H6 | 2.8908 | 2.8711 | 2.2622 | 2.1395 | 1.7680 | 1.0920 | 2.8952 | 2.2918 | 2.1692 | 4.3606 | 3.4650 | |
| C7 | 2.1819 | 2.1819 | 2.1819 | 1.5360 | 1.0920 | 1.0920 | 2.1626 | 2.1642 | 1.5290 | 3.7048 | 2.7250 | |
| H8 | 3.2779 | 3.7458 | 4.1438 | 3.2638 | 2.2896 | 2.8952 | 2.1626 | 1.7737 | 1.0900 | 2.6181 | 2.4121 | |
| H9 | 3.2793 | 4.1447 | 3.7491 | 3.2655 | 2.8955 | 2.2918 | 2.1642 | 1.7737 | 1.0900 | 2.6169 | 2.4121 | |
| C10 | 2.5252 | 3.2764 | 3.2773 | 2.5365 | 2.1692 | 2.1692 | 1.5290 | 1.0900 | 1.0900 | 2.3712 | 1.8200 | |
| H11 | 3.2613 | 4.6904 | 4.6919 | 3.9823 | 4.3613 | 4.3606 | 3.7048 | 2.6181 | 2.6169 | 2.3712 | 1.3360 | |
| S12 | 1.9254 | 3.4171 | 3.4186 | 2.6939 | 3.4659 | 3.4650 | 2.7250 | 2.4121 | 2.4121 | 1.8200 | 1.3360 |
Calculated geometries for C3H7SH (1-Propanethiol).
References
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By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
| squib | reference | DOI |
|---|---|---|
| 1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. |
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