Table 1.

Selected calculated and experimental FT-IR vibrational frequencies for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one.

	Observed Frequencies		Calculated	Frequencies	Assignment
No	FT-IR	FT Raman	Unscaled	Scaled
1	⎯⎯	⎯⎯	3825	3787	ν (O–H)
2	⎯⎯	⎯⎯	3212	3179	ν (C–H)
3	⎯⎯	⎯⎯	3203	3170	ν (C–H)
4	⎯⎯	⎯⎯	3197	3165	ν (C–H)
5	⎯⎯	⎯⎯	3193	3161	ν (C–H) R s
7	3120	3060	3184	3152	ν (C–H)
8	⎯⎯	⎯⎯	3177	3145	ν (C–H) R as
9	⎯⎯	⎯⎯	3163	3131	ν (C–H) R as
10	⎯⎯	⎯⎯	3150	3118	ν (C–H)
11	⎯⎯	⎯⎯	3149	3117	ν (C–H)
12	1648	1645	1723	1705	ν (C=O)
13	1607	1594	1654	1637	ν (C=C)
14	1594	⎯⎯	1645	1628	ν (C=C) + ν (C=O)
15	1574	1552	1637	1620	ν (C=C) + ν (C=O)
16	1569	⎯⎯	1623	1606	ν (C–H) R as
17	1551	⎯⎯	1615	1599	ν (C–H) R s
18	1333	1319	1364	1350	γ (C–H)R
19	⎯⎯	⎯⎯	1321	1308	γ (C–H)
20	1281	⎯⎯	1301	1287	ν (C–O)
21	1165	1198	1188	1176	α(C–H)
22	⎯⎯	⎯⎯	1184	1172	α(C–H)
23	⎯⎯	⎯⎯	1130	1118	α(C–H)
24	⎯⎯	⎯⎯	1104	1093	α(C–H)
25	978	998	994	984	twist (C–H)
26	⎯⎯	⎯⎯	980	970	twist (C–H)
27	⎯⎯	⎯⎯	950	940	twist (C–H)
28	⎯⎯	⎯⎯	931	921	twist (C–H)
29	772	⎯⎯	784	776	ω (C–H)
30	⎯⎯	⎯⎯	744	737	ω (C–H) as+ (C=C)
31	⎯⎯	⎯⎯	705	698	ω (C–H) R

R—Ring, s—symmetric, a—asymmetric, ν—stretching, γ—rocking, α—scissoring, twist: twisting, ω—wagging.