Benzene | SSHADE

Molecule

Name: Benzene

IUPAC name: Benzene
Secondary names: cyclohexa-1,3,5-triene, [6]Annulene, C6H6
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI key: UHOVQNZJYSORNB-UHFFFAOYSA-N
CAS number: 71-43-2
Comments: natural $C_6H_6$

Formula: $C_6H_6$
Chemical formula: C6H6
Structural formula: [C1H]=[CH][CH]=[CH][CH]=[C1H]
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$C$	Carbon	6
	$H$	Hydrogen	6

Stereoisomers

Relations

no

Isotopic composition

Isotope mixture type: terrestrial abundance

Nuclear spin isomers

Spin type: equilibrated

Properties

Molar mass: 78.1118 $g/mol$
State STP: liquid
Protic: aprotic
Polarity: nonpolar
Dipole: 0.0 $D$

Fundamental vibration modes

Molecule symmetry

D6h

Case

nonlinear-polyatomic

Vibrations number

20

Vibrations

Label	Mode	Bond	Symmetry	Degeneracy	Fundamental frequency	Observed frequency	Activity IR	Activity Raman	Strength	Comments
V1	stretching	$\eqslantgtr C-H$	$A_{1}$	no	3074.0		inactive	active	ia	Raman: 3061.9 $cm^{-1}$ (liq, vs)
V2	stretching	$C=C-C=C-C=C-$ ring	$A_{1}$	no	993.0		inactive	active	ia	Raman: 991.6 $cm^{-1}$ (liq, vs)
V3	bending	$\eqslantgtr C-H$	$A_{2}$	no	1350.0		inactive	active	ia	Raman: 1326 $cm^{-1}$ (liq, vw)
V4	bending	$\eqslantgtr C-H$	$A_{2}$	no	674.0	673.97	active	inactive	vs
V5	stretching	$\eqslantgtr C-H$	$B_{1}$	no	3057.0		inactive	inactive	ia	3067.6 $cm^{-1}$ (vw) in solution
V6	deformation	$C=C-C=C-C=C-$ ring	$B_{1}$	no	1010.0		inactive	inactive	ia	1010 $cm^{-1}$ (w) in solution
V7	bending	$\eqslantgtr C-H$	$B_{2}$	no	990.0		inactive	inactive	ia
V8	deformation	$C=C-C=C-C=C-$ ring	$B_{2}$	no	707.0		inactive	inactive	ia
V9	stretching	$C=C-C=C-C=C-$ ring	$B_{2}$	no	1310.0		inactive	inactive	ia	1310 $cm^{-1}$ (w) in liquid
V10	bending	$\eqslantgtr C-H$	$B_{2}$	no	1149.0		inactive	inactive	ia	1150 $cm^{-1}$ (w) in liquid
V11	bending	$\eqslantgtr C-H$	$E_{1}$	double	846.0		inactive	active	ia	Raman: 848.9 $cm^{-1}$ (liq, m)
V12	stretching	$\eqslantgtr C-H$	$E_{1}$	double	3048.0	3047.91	active	inactive	vs	Fermi resonance with $\nu_13+\nu_16$ : 3030 + 3080 $cm^{-1}$ (liq, s)
V13	stretching	$C=C-C=C-C=C-$ ring	$E_{1}$	double	1484.0	1483.98	active	inactive	s	stretching + deformation
V14	bending	$\eqslantgtr C-H$	$E_{1}$	double	1038.0	1038.27	active	inactive	s
V15	stretching	$\eqslantgtr C-H$	$E_{2}$	double	3057.0		inactive	active	ia	Raman: 3046.8 $cm^{-1}$ (liq, s)
V16	stretching	$C=C-C=C-C=C-$ ring	$E_{2}$	double	1609.5		inactive	active	ia	Raman: Fermi resonance with $\nu_2+\nu_18$ : 1584.6 + 1606.4 $cm^{-1}$ (liq, s)
V17	bending	$\eqslantgtr C-H$	$E_{2}$	double	1178.0		inactive	active	ia	Raman: 1178.0 $cm^{-1}$ (liq, s)
V18	deformation	$C=C-C=C-C=C-$ ring	$E_{2}$	double	608.0		inactive	active	ia	Raman: 605.6 $cm^{-1}$ (liq, s)
V19	bending	$\eqslantgtr C-H$	$E_{2}$	double	967.0		inactive	inactive	ia	975 $cm^{-1}$ (w) in liquid
V20	deformation	$C=C-C=C-C=C-$ ring	$E_{2}$	double	398.0		inactive	inactive	ia	split at 403.0 + 417.7 $cm^{-1}$ (s) in solution

Comments

Vibrations of the main isotope:

$^{12}C_6H_6$ . Data from NIST Chemistry WebBook

Publications

Chemical functions and bonds

Chemical functions

	Function	Number
	$R=CH-R$	6

Chemical bonds

	Bond	Number
	$\eqslantgtr C-H$	6
	$\eqslantgtr C-C\eqslantless$	3
	$>C=C<$	3

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