Molecule
- Name
- Acetonitrile
- IUPAC name
- (1-13C)Acetonitrile
- Secondary names
- Acetonitrile-13C, Acetonitrile(1-13c), CH3CN-13C, 13CH3CN
- InChI
- InChI=1S/C2H3N/c1-2-3/h1H3/i1+1,2+0
- InChI key
- WEVYAHXRMPXWCK-CRWWGTSDSA-N
- Comments
- (1-13C)-substituted CH3CN
- Formula
- 13CH3CN
- Chemical formula
- CH3CN
- Isotopic formula
- [13]CH3CN
- Structural formula
- [13CH3]C#N
- Charge
- 0
- Unpaired electrons
- 0
- Relations
-
- no
- Isotope mixture type
- partly substituted
- Spin type
- equilibrated
- Molar mass
- 42.0519 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. −13C≤H3 A1 2949.6 active active m v2 stretching −C≡N A1 2259.5 active active m v3 deformation −13C≤H3 A1 1380.0 inactive active m v4 stretching ≡12C−13C≤ A1 903.2 active active s barely readable in pdf file of Duncan et al; 1978 v5 stretching −13C≤H3 E 2999.1 active active s v6 deformation −13C≤H3 E 1446.9 active active s Fermi resonnance with v7+v8 v7 bending asym. in-p (rocking) −13C≤H3 E 1032.5 active inactive m v8 bending ≥13C−12C≡14N E active active s unreadable in pdf file of Duncan et al. 1978 - Comments
- There are some degeneracy vibrations - Duncan et al. 1978, J. Mol. Spec. 69, 123