p-fluoroaniline (4fa), normal modes

Calculated and measured vibrational frequencies (in cm^-1) of the normal modes of p-fluoroaniline (4fa)
(basis set = 6-31+G*, scaling factor = 0.9, 0.9, and 0.95 for the S₀, S₁ and D₀, respectively)

	S₀			S₁			D₀
	sym	exp.^a	RHF	sym.	exp.^b	CIS	sym.	exp.^c	UHF	approximate description
in-plane modes
1	A”	3425	3487	B2		3317	B2		3679	Amino nNH(asym.)
2	A’	3375	3403	A1		3206	A1		3567	Amino nNH(sym.)
3	A’	3078	3054	A1		3092	A1		3243	2 ring nCH
4	A”	3061	3054	B2		3095	B2		3242	20b ring nCH
5	A’	3032	3022	A1		3076	A1		3221	13 ring nCH
6	A”		3022	B2		3077	B2		3221	7b ring nCH
7	A’	1630	1661	A1		1600	A1	1732	1757	Amino bNH(sci.); bCH
8	A’	1620	1634	A1		1627	A1	1617	1628	8a ring nCC; bNH(sci.)
9	A”		1616	B2		1510	B2		1545	8b ring nCC; bNH(rock)
10	A’	1500	1519	A1	1315	1503	A1		1575	19a ring nCC
11	A”	1451	1436	B2		1433	B2	1512	1487	19b ring nCC; bNH(rock)
12	A”	1327	1310	B2		1320	B2		1407	3 ring bCH; bNH(rock)
13	A’	1290	1247	A1		1381	A1	1471	1443	20a nCN
14	A’	1278	1225	A1	1228	1269	A1	1352	1342	7a nCF
15	A”	1229	1195	B2		1206	B2	1283	1314	14 ring nCC; bNH(rock)
16	A’	1158	1151	A1		1149	A1		1191	9a ring bCH
17	A”	1122	1067	B2		1112	B2	1164	1164	18b ring bCH; bNH(rock)
18	A”	1078	1054	B2		1016	B2		1051	Amino bNH(rock); nCC
19	A’	1012	996	A1	985	969	A1	968	1010	18a ring bCH
20	A’	835	827	A1	829	813	A1	836	826	12 ring bCCC
21	A’	753	743	A1	774	740	A1	763	772	1 breathing
22	A”		632	B2		604	B2	626	626	6b ring bCCC
23	A’	462	446	A1	434	438	A1	452	455	6a ring bCCC
24	A”	437	425	B2		421	B2		396	9b bCF
25	A”		320	B2		335	B2	371	354	15 bCN
out-of-plane modes
26	A”	940	974	A2		949	A2		991	17a ring gCH
27	A’	916	953	B1		977	B1		969	5 ring gCH
28	A’	828	852	B1		835	B1		853	17b ring gCH
29	A”		825	A2	729	787	A2		804	10a ring gCH
30	A’	735	701	B1		698	B1		679	4 ring gCCC
31	A’		661	B1		581	B1	737	748	amino gNH(wag); gCCC
32	A’	512	509	B1		464	B1		502	16b ring gCCC
33	A”		420	A2		274	A2		372	16a ring gCCC
34	A’	360	357	B1		309	B1		312	10b ring gCF
35	A”		178	A2		522	A2		626	amino gNH(twist); gCCC
36	A’	197	152	B1		138	B1		129	11 gCN

^aG. Varsanyi, Assignment of Vibrational Spectra of Seven Hundred Benzene Derivatives, Wiley, New York, 1974.
^bR2PI experiments, W. B. Tzeng,K. Narayanan, C. Y. Hsieh, and C. C. Tung, J. Chem. Soc. Faraday Trans, 93, 2981 (1997).
^cMATI experiments, W. B. Tzeng and J. L. Lin, J. Phys. Chem. A 103, 8612 (1999). [This publication has been include in the ZEKE-Web, http://www.zeke.org] [The experimental data of this publication have been included in the NIST Chemistry Webbook, http://nist.webbook.gov]

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