Propanedinitrile
- Formula: C3H2N2
- Molecular weight: 66.0614
- IUPAC Standard InChI: InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
- IUPAC Standard InChIKey: CUONGYYJJVDODC-UHFFFAOYSA-N
- CAS Registry Number: 109-77-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Malononitrile; Cyanoacetonitrile; Dicyanomethane; Malonic acid dinitrile; Malonodinitrile; Methane, dicyano-; Methylene cyanide; Methylenedinitrile; CH2(CN)2; Malonitrile; Malonic dinitrile; Nitril kyseliny malonove; USAF A-4600; Dwumetylosulfotlenku; Rcra waste number U149; UN 2647; USAF KF-19; NSC 3769
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Vibrational and/or electronic energy levels
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: C2ν Symmetry Number σ = 2
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | CH2 s-str | 2935 | C | 2935 VS | liq. | 2929 | liq. | ||
| a1 | 2 | CN s-str | 2275 | C | 2275 M | liq. | 2263 | liq. | SF(ν9) | |
| a1 | 3 | CH2 scis | 1395 | C | 1395 VS | liq. | 1386 | liq. | ||
| a1 | 4 | CC s-str | 890 | C | 890 S | liq. | 892 | liq. | ||
| a1 | 5 | CCC deform | 582 | C | 582 M | liq. | 574 | liq. | ||
| a1 | 6 | CCN bend | 167 | C | 167 | liq. | ||||
| a2 | 7 | CH2 twist | 1220 | C | 1220 ia VW | liq. | 1214 | liq. | ||
| a2 | 8 | CCN bend | 367 | C | 371 ia M | liq. | 367 | liq. | SF(ν12) | |
| b1 | 9 | CN a-str | 2275 | C | 2275 M | liq. | 2263 | liq. | SF(ν2) | |
| b1 | 10 | CH2 wag | 1318 | C | 1318 W | liq. | 1310 | liq. | ||
| b1 | 11 | CC a-str | 982 | C | 982 S | liq. | 975 | liq. | ||
| b1 | 12 | CCN bend | 366 | C | 366 S | liq. | 367 | liq. | SF(ν8) | |
| b2 | 13 | CH2 a-str | 2968 | C | 2968 VS | liq. | 2960 | liq. | ||
| b2 | 14 | CH2 rock | 933 | C | 933 M | liq. | ||||
| b2 | 15 | CCN bend | 337 | C | 337 S | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| ia | Inactive |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| C | 3~6 cm-1 uncertainty |
References
Go To: Top, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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