Molecule
- Name
- Acetonitrile
- IUPAC name
- Acetonitrile
- Secondary names
- Methyl cyanide, Cyanomethane, Ethanenitrile, Ethyl nitrile, Methanecarbonitrile, CH3CN
- InChI
- InChI=1S/C2H3N/c1-2-3/h1H3
- InChI key
- WEVYAHXRMPXWCK-UHFFFAOYSA-N
- CAS number
- 75-05-8
- Comments
- natural $CH_3CN$
- Formula
- $CH_3CN$
- Chemical formula
- CH3CN
- Structural formula
- [CH3]C#N
- Charge
- 0
- Unpaired electrons
- 0
- Relations
-
- no
- Isotope mixture type
- terrestrial abundance
- Spin type
- equilibrated
- Molar mass
- 41.0519 $g/mol$
- State STP
- liquid
- State NTP
- liquid
- Protic
- protic
- Polarity
- polar
- Dipole
- 3.84 $D$
- Molecule symmetry
- C3v
- Case
- nonlinear-polyatomic
- Vibrations number
- 8
- Vibrations
-
Label Mode Bond Symmetry Degeneracy Fundamental frequency Observed frequency Observed frequency Harmonic frequency Activity IR Activity Raman Strength Comments v1 stretching sym. $-C \leq H_3$ $A_{1}$ 2954.1 active active m v2 stretching $\geq C-N<$ $A_{1}$ 2266.5 active active m v3 deformation $-C \leq H_3$ $A_{1}$ 1376.0 inactive active m Measured in liquid state by raman. Frequency estimated from combination between v4+v3 v4 stretching $\geq C-C \leq$ $A_{1}$ 920.2 active active s v5 stretching $-C \leq H_3$ $E$ 3009.2 active active s v6 deformation $-C \leq H_3$ $E$ 1447.9 active active s Fermi resonnance with v7+v8 v7 bending asym. in-p (rocking) $-C \leq H_3$ $E$ 1040.8 active inactive m v8 bending $\geq C-C\equiv N$ $E$ 362.0 active active s - Comments
- There are some degeneracy vibrations
- Publications