Advances in Chemistry / 2014 / Article / Tab 2

Research Article

Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

Table 2

Collection of observed versus calculated IR mode frequencies for compounds 1–23.

Vibrational modea Observed wavenumber (cm−1) [25]Calculated wavenumber (cm−1)
GGA/PW91B3LYP

Cb–H3150–28503198–28983229–2953
C–H (aldehyde)2900–28002954–28922988–2939
C–Hup to 1465up to 1493up to 1540
C=C (alkene)1680–16001706–16871718–1707
C=C (aromatic)1600–14751618–15431650–1531
C=O (aldehyde)1740–17201715–16931772–1749
C=O (ketone)1725–17051733–16801784–1738
C=O (ester)1750–17301777–17421810–1768
C–O (alcohol, ether, and ester)1300–10001381, 1200–10181403, 1312–1006
nitro (R–NO2)1660–15001560–15201618–1531
nitro (R–NO2)1390–12601340–13101417–1250

: stretching; : asymmetric stretching; : symmetric stretching; : bending.
C(sp2)–H, C(sp3)–H, and C(aromatic)–H.