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.

	Musk	Central frequency (cm^−1)									TD
		Around 700	Ave,; std.	Diff.	Around 1000	Ave,; std.	Diff.	Around 1500	Ave,; std.	Diff.
MCM	1	742	743	−1	1030	1049	−19	1429	1411	18	0
	2	761	12	18	1096	31	47	1404	11	−7	0
	3	748		5	1047		−2	1417		6	0
	4	734		−9	1016		−33	1405		−6	0
	5	730		−13	1057		8	1402		−9	0
PCM	6	751	733	18	1046	1020	26	1423	1480	−57	0
	7	769	34	36	1051	48	31	1424	54	−56	0
	8	678		−55	977		−43	1527		47	0
	9	731		−2	1066		46	1532		52	0
	10	736		3	959		−61	1495		15	0
NM	11	735	755	−20	1033	1019	14	1634	1589	45	0
	12	763	17	8	1002	16	−17	1567	39	−22	0
	13	766		11	1023		4	1567		−22	0
ACM	14	784	784	0	1084	1086	−2	1402	1411	−9	0
	15	762	23	−22	1079	9	−7	1401	16	−10	0
	16	807		23	1096		10	1429		18	0
MCa	17	751	743	8	1067	1049	17	1405	1411	−7	0
	18	726	12	−17	1049	31	0	1417	11	6	0
Aa	19	779	784	−6	1073	1086	−13	1411	1411	0	0
	20	757	23	−28	1105	9	19	1403	16	−8	1
Na	21	733	755	−21	1033	1019	13	1557	1589	−32	0
	22	757	17	2	1006	16	−13	1549	39	−40	0
	23	717		−38	1060		41	1655		66	2

TD: total deviations.