Molecule
- Name
- Propionitrile
- IUPAC name
- Propanenitrile
- Secondary names
- Cyanoethane, Ethyl cyanide, Propiononitrile, Propylnitrile, Propionic nitrile, CH3CH2CN, C2H5CN
- InChI
- InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
- InChI key
- FVSKHRXBFJPNKK-UHFFFAOYSA-N
- CAS number
- 107-12-0
- Comments
- natural CH3CH2CN
- Formula
- $CH_3CH_2CN$
- Chemical formula
- CH3CH2CN
- Structural formula
- [CH3][CH2]C#N
- Charge
- 0
- Unpaired electrons
- 0
- Relations
-
- no
- Isotope mixture type
- terrestrial abundance
- Spin type
- equilibrated
- Molar mass
- 55.0785 $g/mol$
- State STP
- liquid
- Protic
- protic
- Polarity
- polar
- Dipole
- 3.85 $D$
- Molecule symmetry
- Cs
- Case
- nonlinear-polyatomic
- Vibrations number
- 21
- Vibrations
-
Label Mode Bond Symmetry Degeneracy Fundamental frequency Observed frequency Observed frequency Harmonic frequency Activity IR Activity Raman Strength Comments V1 stretching $-C \leq H_3$ $A_{}'$ double 3001.0 3001.0 active active vs degenerate with $\nu_{14}$ V2 stretching sym. $>C<H_2$ $A_{}'$ no 2955.0 2955.0 active active vs V3 stretching sym. $-C \leq H_3$ $A_{}'$ no 2900.0 2900.0 active active s V4 stretching $-C\equiv N$ $A_{}'$ no 2254.0 2254.0 active active vs V5 deformation $-C \leq H_3$ $A_{}'$ double 1465.0 1465.0 active active s degenerate with $\nu_{16}$ V6 bending sym. in-p (scissoring) $>C<H_2$ $A_{}'$ no 1433.0 1433.0 active active s V7 bending sym. $-C \leq H_3$ $A_{}'$ no 1387.0 1387.0 active active m V8 bending sym. out-p (wagging) $>C<H_2$ $A_{}'$ no 1319.0 1319.0 active active m V9 stretching $\equiv C-C\leq$ $A_{}'$ no 1077.0 1077.0 active active s V10 stretching $\geq C-C \leq$ $A_{}'$ no 1005.0 1005.0 active active m V11 bending asym. in-p (rocking) $-C \leq H_3$ $A_{}'$ no 836.0 836.0 active active w V12 deformation $\equiv C-C(<)-C \leq$ $A_{}'$ no 545.0 545.0 active active m V13 bending $\geq C-C\equiv N$ $A_{}'$ no 226.0 226.0 active active m V14 stretching $-C \leq H_3$ $A$ double 3001.0 3001.0 active active vs degenerate with $\nu_1$ V15 stretching asym. $>C<H_2$ $A$ no 2849.0 2849.0 active active s V16 deformation $-C \leq H_3$ $A$ double 1465.0 active active s degenerate with $\nu_5$ V17 bending asym. out-p (twisting) $>C<H_2$ $A$ no 1256.0 1256.0 active active vw V18 bending asym. in-p (rocking) $-C \leq H_3$ $A$ no 1022.0 active active calculated frequency V19 bending asym. in-p (rocking) $>C<H_2$ $A$ no 786.0 786.0 active active m V20 bending $\geq C-C\equiv N$ $A$ no 378.0 378.0 active active m V21 deformation $CH_3CH_2CN$ $A$ no 222.0 active active calculated from microwave data - Comments
- all values measured in liquid phase
- Publications