|
II.A.3. (XII.A.1.) |
Listing of experimental geometry data for C4H5N ((E)-2-Butenenitrile)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
| A | B | C |
|---|---|---|
Calculated rotational constants for C4H5N ((E)-2-Butenenitrile).
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 | 1.336 | 6 | 8 | 1976Hellwege(II/7) | !assumed | ||
| rCC | 1.501 | 4 | 6 | 1976Hellwege(II/7) | !assumed, to end | ||
| rCH | 1.081 | 7 | 8 | 1976Hellwege(II/7) | !assumed, C with =C closer to N | ||
| rCH | 1.090 | 5 | 6 | 1976Hellwege(II/7) | !assumed, C with =C away from N | ||
| rCH | 1.090 | 1 | 4 | 1976Hellwege(II/7) | !assumed, end C | ||
| rCC | 1.432 | 8 | 10 | 1976Hellwege(II/7) | next to C=N | ||
| rCN | 1.164 | 9 | 10 | 1976Hellwege(II/7) | !assumed | ||
| aHCC | 121.5 | 6 | 8 | 7 | 1976Hellwege(II/7) | !assumed | |
| aCCC | 124.3 | 4 | 6 | 8 | 1976Hellwege(II/7) | !assumed, to end C | |
| aHCC | 116.7 | 4 | 6 | 5 | 1976Hellwege(II/7) | !assumed, H is attache to C= | |
| aHCC | 119 | 5 | 6 | 8 | 1976Hellwege(II/7) | !assumed, H is attached to C=, away from N | |
| aHCH | 107.7 | 1 | 4 | 2 | 1976Hellwege(II/7) | !assumed | |
| aCCN | 180 | 8 | 10 | 9 | 1976Hellwege(II/7) | !assumed | |
| aCCC | 123.2 | 6 | 8 | 10 | 1976Hellwege(II/7) | towards C with N | |
| aHCC | 109.47 | 1 | 4 | 6 | 1976Hellwege(II/7) | ||
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type | Count |
|---|---|
| H-C | 5 |
| C-C | 2 |
| C=C | 1 |
| C#N | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 2.6175 | 0.4411 | 0.0000 |
| H2 | 2.6243 | -1.1004 | 0.8900 |
| H3 | 2.6243 | -1.1004 | -0.8900 |
| C4 | 2.2587 | -0.5882 | 0.0000 |
| H5 | 0.2722 | -1.5707 | 0.0000 |
| C6 | 0.7577 | -0.5948 | 0.0000 |
| H7 | 0.5199 | 1.4533 | 0.0000 |
| C8 | 0.0000 | 0.5056 | 0.0000 |
| N9 | -2.5953 | 0.4444 | 0.0000 |
| C10 | -1.4316 | 0.4718 | 0.0000 |
Atom - Atom Distances (Å)
| H1 | H2 | H3 | C4 | H5 | C6 | H7 | C8 | N9 | C10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.7800 | 1.7800 | 1.0900 | 3.0899 | 2.1288 | 2.3290 | 2.6183 | 5.2128 | 4.0492 | |
| H2 | 1.7800 | 1.7800 | 1.0900 | 2.5584 | 2.1288 | 3.4267 | 3.2028 | 5.5156 | 4.4400 | |
| H3 | 1.7800 | 1.7800 | 1.0900 | 2.5584 | 2.1288 | 3.4267 | 3.2028 | 5.5156 | 4.4400 | |
| C4 | 1.0900 | 1.0900 | 1.0900 | 2.2162 | 1.5010 | 2.6816 | 2.5096 | 4.9626 | 3.8395 | |
| H5 | 3.0899 | 2.5584 | 2.5584 | 2.2162 | 1.0900 | 3.0341 | 2.0940 | 3.5047 | 2.6599 | |
| C6 | 2.1288 | 2.1288 | 2.1288 | 1.5010 | 1.0900 | 2.0619 | 1.3360 | 3.5103 | 2.4353 | |
| H7 | 2.3290 | 3.4267 | 3.4267 | 2.6816 | 3.0341 | 2.0619 | 1.0810 | 3.2745 | 2.1845 | |
| C8 | 2.6183 | 3.2028 | 3.2028 | 2.5096 | 2.0940 | 1.3360 | 1.0810 | 2.5960 | 1.4320 | |
| N9 | 5.2128 | 5.5156 | 5.5156 | 4.9626 | 3.5047 | 3.5103 | 3.2745 | 2.5960 | 1.1640 | |
| C10 | 4.0492 | 4.4400 | 4.4400 | 3.8395 | 2.6599 | 2.4353 | 2.1845 | 1.4320 | 1.1640 |
Calculated geometries for C4H5N ((E)-2-Butenenitrile).
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 |
|---|---|---|
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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