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
- Relations
-
- no
- Isotope mixture type
- terrestrial abundance
- Spin type
- equilibrated
- Molar mass
- 78.1118 $g/mol$
- State STP
- liquid
- Protic
- aprotic
- Polarity
- nonpolar
- Dipole
- 0.0 $D$
- Molecule symmetry
- D6h
- Case
- nonlinear-polyatomic
- Vibrations number
- 20
- Vibrations
-
Label Mode Bond Symmetry Degeneracy Fundamental frequency Observed frequency Observed frequency Harmonic 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