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.

	Musk	Central frequency (cm^−1)									TD
		Around 700	Ave,; std	Diff.	Around 1000	Ave,; std.	Diff.	Around 1500	Ave,; std.	Diff.
MCM	1	754	748	6	1142	1093	48	1407	1423	−16	0
	2	768	16	20	1066	39	−27	1428	10	5	0
	3	749		1	1116		23	1421		−2	0
	4	744		−3	1099		5	1430		6	0
	5	723		−25	1044		−49	1429		6	0
PCM	6	749	722	28	1068	1019	49	1450	1476	−26	0
	7	752	51	31	1052	62	33	1450	32	−27	0
	8	692		−30	971		−48	1461		−15	0
	9	646		−75	1069		50	1499		23	0
	10	768		47	936		−83	1520		44	0
NM	11	754	766	−12	952	977	−26	1602	1597	5	0
	12	771	10	5	993	22	16	1595	5	−2	0
	13	772		7	987		9	1593		−3	0
ACM	14	722	732	−10	1101	1127	−26	1424	1435	−12	0
	15	771	35	39	1130	24	3	1431	14	−4	0
	16	703		−29	1149		22	1451		15	0
MCa	17	750	748	2	1067	1093	−26	1418	1423	−5	0
	18	726	16	−22	1072	39	−21	1432	10	9	0
Aa	19	784	732	52	1097	1127	−30	1357	1435	−78	1
	20	763	35	31	1087	24	−40	1410	14	−26	1
Na	21	742	766	−24	1015	977	38	1601	1597	4	1
	22	767	10	1	1150	22	173	1600	5	3	1
	23	702		−64	1068		91	1675		78	3

TD: total deviations.