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 CH3CN
- Formula
- CH3CN
- 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≤H3 A1 2954.1 active active m v2 stretching ≥C−N< A1 2266.5 active active m v3 deformation −C≤H3 A1 1376.0 inactive active m Measured in liquid state by raman. Frequency estimated from combination between v4+v3 v4 stretching ≥C−C≤ A1 920.2 active active s v5 stretching −C≤H3 E 3009.2 active active s v6 deformation −C≤H3 E 1447.9 active active s Fermi resonnance with v7+v8 v7 bending asym. in-p (rocking) −C≤H3 E 1040.8 active inactive m v8 bending ≥C−C≡N E 362.0 active active s - Comments
- There are some degeneracy vibrations
- Publications