Advances in Chemistry / 2014 / Article / Tab 6

Research Article

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

Table 6

Calculated central frequencies for bands near 700, 1000, and 1500 cm−1 for 1–23 compounds for B3LYP collected data.

MuskCentral frequency (cm−1)TD
Around 700Ave,
std
Diff.Around 1000Ave,
std.
Diff.Around 1500Ave,
std.
Diff.

MCM17547486114210934814071423−160
27681620106639−2714281050
374911116231421−20
4744−310995143060
5723−251044−49142960

PCM674972228106810194914501476−260
7752513110526233145032−270
8692−30971−481461−150
9646−751069501499230
1076847936−831520440

NM11754766−12952977−261602159750
12771105993221615955−20
13772798791593−30

ACM14722732−1011011127−2614241435−120
1577135391130243143114−40
16703−291149221451150

MCa17750748210671093−2614181423−50
1872616−22107239−2114321090

Aa197847325210971127−3013571435−781
207633531108724−40141014−261

Na21742766−241015977381601159741
227671011150221731600531
23702−641068911675783

TD: total deviations.