Acetonitrile | SSHADE

Molecule

Name: Acetonitrile

Name and identifiers

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 $CH_3CN$

Structure and atomic composition

Formula: $^{13}CH_3CN$
Chemical formula: CH3CN
Isotopic formula: [13]CH3CN
Structural formula: [13CH3]C#N
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$^{13}C$	Carbon	1
	$C$	Carbon	1
	$H$	Hydrogen	3
	$N$	Nitrogen	1

Relations

no

Isotopic composition

Isotope mixture type: partly substituted

Nuclear spin isomers

Spin type: equilibrated

Molar mass: 42.0519 $g/mol$
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.	$-^{13}C \leq H_3$	$A_{1}$			2949.6			active	active	m
v2	stretching	$-C\equiv N$	$A_{1}$			2259.5			active	active	m
v3	deformation	$-^{13}C \leq H_3$	$A_{1}$			1380.0			inactive	active	m
v4	stretching	$\equiv ^{12}C-^{13}C\leq$	$A_{1}$			903.2			active	active	s	barely readable in pdf file of Duncan et al; 1978
v5	stretching	$-^{13}C \leq H_3$	$E$			2999.1			active	active	s
v6	deformation	$-^{13}C \leq H_3$	$E$			1446.9			active	active	s	Fermi resonnance with v7+v8
v7	bending asym. in-p (rocking)	$-^{13}C \leq H_3$	$E$			1032.5			active	inactive	m
v8	bending	$\geq ^{13}C-{12}C\equiv {14}N$	$E$						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

Chemical functions and bonds

Chemical functions

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

Chemical bonds

	Bond	Number
	$\geq ^{13}C-^1H$	3
	$\equiv ^{12}C-^{13}C\leq$	1
	$-C\equiv N$	1

Wikipedia