Propionitrile | SSHADE

Molecule

Name: Propionitrile

IUPAC name: Propanenitrile
Secondary names: Cyanoethane, Ethyl cyanide, Propiononitrile, Propylnitrile, Propionic nitrile, CH3CH2CN, C2H5CN
InChI: InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChI key: FVSKHRXBFJPNKK-UHFFFAOYSA-N
CAS number: 107-12-0
Comments: natural CH3CH2CN

Formula: $CH_3CH_2CN$
Chemical formula: CH3CH2CN
Structural formula: [CH3][CH2]C#N
Charge: 0
Unpaired electrons: 0

Atom	Name	Number
$C$	Carbon	3
$H$	Hydrogen	5
$N$	Nitrogen	1

Stereoisomers

Relations

Isotopic composition

Isotope mixture type: terrestrial abundance

Nuclear spin isomers

Spin type: equilibrated

Properties

Molar mass: 55.0785 $g/mol$
State STP: liquid
Protic: protic
Polarity: polar
Dipole: 3.85 $D$

Fundamental vibration modes

Molecule symmetry

Case

nonlinear-polyatomic

Vibrations number

Vibrations

Label	Mode	Bond	Symmetry	Degeneracy	Fundamental frequency	Observed frequency	Activity IR	Activity Raman	Strength	Comments
V1	stretching	$-C \leq H_3$	$A_{}'$	double	3001.0	3001.0	active	active	vs	degenerate with $\nu_{14}$
V2	stretching sym.	$>C<H_2$	$A_{}'$	no	2955.0	2955.0	active	active	vs
V3	stretching sym.	$-C \leq H_3$	$A_{}'$	no	2900.0	2900.0	active	active	s
V4	stretching	$-C\equiv N$	$A_{}'$	no	2254.0	2254.0	active	active	vs
V5	deformation	$-C \leq H_3$	$A_{}'$	double	1465.0	1465.0	active	active	s	degenerate with $\nu_{16}$
V6	bending sym. in-p (scissoring)	$>C<H_2$	$A_{}'$	no	1433.0	1433.0	active	active	s
V7	bending sym.	$-C \leq H_3$	$A_{}'$	no	1387.0	1387.0	active	active	m
V8	bending sym. out-p (wagging)	$>C<H_2$	$A_{}'$	no	1319.0	1319.0	active	active	m
V9	stretching	$\equiv C-C\leq$	$A_{}'$	no	1077.0	1077.0	active	active	s
V10	stretching	$\geq C-C \leq$	$A_{}'$	no	1005.0	1005.0	active	active	m
V11	bending asym. in-p (rocking)	$-C \leq H_3$	$A_{}'$	no	836.0	836.0	active	active	w
V12	deformation	$\equiv C-C(<)-C \leq$	$A_{}'$	no	545.0	545.0	active	active	m
V13	bending	$\geq C-C\equiv N$	$A_{}'$	no	226.0	226.0	active	active	m
V14	stretching	$-C \leq H_3$	$A$	double	3001.0	3001.0	active	active	vs	degenerate with $\nu_1$
V15	stretching asym.	$>C<H_2$	$A$	no	2849.0	2849.0	active	active	s
V16	deformation	$-C \leq H_3$	$A$	double	1465.0		active	active	s	degenerate with $\nu_5$
V17	bending asym. out-p (twisting)	$>C<H_2$	$A$	no	1256.0	1256.0	active	active	vw
V18	bending asym. in-p (rocking)	$-C \leq H_3$	$A$	no	1022.0		active	active		calculated frequency
V19	bending asym. in-p (rocking)	$>C<H_2$	$A$	no	786.0	786.0	active	active	m
V20	bending	$\geq C-C\equiv N$	$A$	no	378.0	378.0	active	active	m
V21	deformation	$CH_3CH_2CN$	$A$	no	222.0		active	active		calculated from microwave data

Comments

all values measured in liquid phase

Publications

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

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-CH_3$	1
	$R-CH_2-R$	1
	$R-C \equiv N$	1

Chemical bonds

	Bond	Number
	$\geq C-H$	5
	$\geq C-C \leq$	1
	$\equiv C-C\leq$	1
	$-C\equiv N$	1

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