Molecule
- Name
- Acetonitrile
- IUPAC name
- (2-13C)Acetonitrile
- Secondary names
- Acetonitrile-13C, Acetonitrile(2-13c), CH3CN-13C, CH313CN
- InChI
- InChI=1S/C2H3N/c1-2-3/h1H3/i1+0,2+1
- InChI key
- WEVYAHXRMPXWCK-DZEMCFCNSA-N
- Comments
- (2-13C)-substituted $CH_3CN$
- Formula
- $CH_3~^{13}CN$
- Chemical formula
- CH3CN
- Isotopic formula
- CH3[13]CN
- Structural formula
- [CH3][13C]#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. $-C \leq H_3$ $A_{1}$ 2953.6 active active m v2 stretching $-^{13}C\equiv^{14}N$ $A_{1}$ 2216.1 active active m v3 deformation $-C \leq H_3$ $A_{1}$ 1380.0 inactive active m v4 stretching $\equiv ^{13}C-^{12}C\leq$ $A_{1}$ active active s unreadable in pdf file of Duncan et al. 1978 v5 stretching $-C \leq H_3$ $E$ 3009.0 active active s v6 deformation $-C \leq H_3$ $E$ 1448.0 active active s Fermi resonnance with v7+v8 v7 bending asym. in-p (rocking) $-C \leq H_3$ $E$ active inactive m unreadable in pdf file of Duncan et al. 1978 v8 bending $\geq ^{12}C-{13}C\equiv {14}N$ $E$ 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