Advances in Chemistry / 2014 / Article / Tab 5

Research Article

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

Table 5

Calculated central frequencies for bands near 700, 1000, and 1500 cm−1 for 1–23 compounds for GGA/PW91 collected data.

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

MCM1742743−110301049−1914291411180
2761121810963147140411−70
374851047−2141760
4734−91016−331405−60
5730−13105781402−90

PCM675173318104610202614231480−570
7769343610514831142454−560
8678−55977−431527470
9731−21066461532520
107363959−611495150

NM11735755−20103310191416341589450
12763178100216−17156739−220
1376611102341567−220

ACM14784784010841086−214021411−90
1576223−2210799−7140116−100
16807231096101429180

MCa177517438106710491714051411−70
1872612−17104931014171160

Aa19779784−610731086−131411141100
2075723−281105919140316−81

Na21733755−21103310191315571589−320
22757172100616−13154939−400
23717−381060411655662

TD: total deviations.