Acetonitrile | SSHADE

Molecule

Name: Acetonitrile

Name and identifiers

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 $CH_3CN$

Structure and atomic composition

Formula: $CH_3CN$
Chemical formula: CH3CN
Structural formula: [CH3]C#N
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$C$	Carbon	2
	$H$	Hydrogen	3
	$N$	Nitrogen	1

Relations

no

Isotopic composition

Isotope mixture type: terrestrial abundance

Nuclear spin isomers

Spin type: equilibrated

Molar mass: 41.0519 $g/mol$
State STP: liquid
State NTP: liquid
Protic: protic
Polarity: polar
Dipole: 3.84 $D$

Fundamental vibration modes

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

Shimanouchi, 1972, Natl. Bur. Stand., 39, 1 - 160

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-CH_3$	1
	$R-C \equiv N$	1

Chemical bonds

	Bond	Number
	$\geq C-H$	3
	$\equiv C-C\leq$	1
	$-C\equiv N$	1